Papaverine

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Papaverine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Papaverine?

The molecule Papaverine presents a molecular formula of C20H21NO4 and its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline.

Papaverine is a medication used to treat muscle spasms and to relieve pain. It is also used to treat erectile dysfunction. Papaverine is an alkaloid that comes from from the opium poppy. It works by relaxing smooth muscle tissue..

Papaverine exists in injectable and oral forms. It is typically injected into the muscle. The oral form is taken by mouth..

Common side effects of papaverine include headache, dizziness, nausea, and vomiting. Papaverine can also cause low blood pressure and an irregular heartbeat..

Papaverine should not be used by people with heart conditions or by pregnant women. It can also interact with other medications, so it is important to tell your doctor about all the medications you are taking..

3D structure

Cartesian coordinates

Geometry of Papaverine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Papaverine XQYZDYMELSJDRZ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Papaverine

 

Molecule descriptors

 
IUPAC name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
InChI codeInChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChI KeyXQYZDYMELSJDRZ-UHFFFAOYSA-N
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • 1-((3,4-Dimethoxyphenyl)methyl)-6,7-dimethoxyisoquinoline
  • 1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-isoquinoline
  • 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline
  • 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline #
  • 1-[(3,4-Dimethoxyphenyl)methyl]6,7-dimethoxyisoquinoline
  • 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline
  • 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
  • 1-{[3,4-bis(methyloxy)phenyl]methyl}-6,7-bis(methyloxy)isoquinoline
  • 2wey
  • 4-[(6,7-Dimethoxyisoquinolyl)methyl]-1,2-dimethoxybenzene
  • 58-74-2
  • 58-74-2 (free base)
  • 6,7-DIMETHOXY-1-(3.4-DIMETHOXYBENZYL)-ISOQUINOLINE
  • 6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline
  • 6,7-Dimethoxy-1-veratrylisoquinoline
  • 6,7-dimethoxy-1-veratryl-isoquinoline;hydrochloride
  • AB00053515
  • AB00053515_14
  • ACon1_000238
  • ACon1_002094
  • BBL012345
  • BDBM14754
  • BPBio1_000470
  • BRN 0312930
  • BSPBio_000426
  • BSPBio_002153
  • C06533
  • CCG-202821
  • CS-7800
  • Ceraspan
  • D07425
  • DAA13NKG2Q
  • DB-053252
  • DB01113
  • DivK1c_000321
  • EV1
  • HMS3561N11
  • HMS3746M21
  • HSDB 3147
  • HY-18077
  • IDI1_000321
  • Isoquinoline, 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-
  • Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-
  • Isoquinoline, 6,7-dimethoxy-1-veratryl-
  • Isoquinoline, 6,7-dimethoxy-1-veratryl-(8Cl)
  • Isoquinoline,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-
  • Isoquinoline,7-dimethoxy-1-veratryl-
  • KBio1_000321
  • KBio2_000471
  • KBio2_003039
  • KBio2_005607
  • KBio3_001653
  • KBioGR_000914
  • KBioSS_000471
  • KS-5336
  • Lopac-P-3510
  • Lopac0_000957
  • MEGxp0_001880
  • NCGC00015810-01
  • NCGC00015810-02
  • NCGC00015810-03
  • NCGC00015810-04
  • NCGC00015810-05
  • NCGC00015810-06
  • NCGC00015810-07
  • NCGC00015810-08
  • NCGC00015810-09
  • NCGC00015810-13
  • NCGC00015810-24
  • NCGC00015810-29
  • NCGC00024428-03
  • NCGC00024428-04
  • NCI60_003183
  • NINDS_000321
  • NSC 136630
  • NSC-136630
  • NSC136630
  • NSC35443
  • Oprea1_387689
  • Oprea1_810508
  • Papanerin
  • Papanerine
  • Papaverin
  • Papaverina
  • Papaverine
  • Papaverine (BAN)
  • Papaverine free base
  • Papaverinum
  • Pavabid
  • Pavacot
  • Prestwick0_000583
  • Prestwick1_000583
  • Prestwick2_000583
  • Prestwick3_000583
  • Q410374
  • RS 47
  • Robaxapap
  • S-M-R
  • SBI-0050931.P004
  • SDCCGMLS-0003037.P003
  • SDCCGSBI-0050931.P005
  • SR-01000003098-10
  • STK039035
  • TNP00305
  • WLN: T66 CNJ B1R CO1 DO1& HO1 IO1
  • papaverine

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC56555
  • CAS-61-25-6
  • UNII-DAA13NKG2Q
  • AKOS000277460
  • ALBB-010475
  • BRD-K15567136-001-01-1
  • BRD-K15567136-003-06-6
  • BRD-K15567136-003-18-1
  • DTXSID4023418
  • CHEMBL19224
  • CHEBI:28241
  • EINECS 200-397-2
  • SPBio_001015
  • SPBio_002645
  • SCHEMBL34702
  • Spectrum_000071
  • Spectrum2_000978
  • Spectrum3_000537
  • Spectrum4_000467
  • Spectrum5_001188

Physico-Chemical properties

IUPAC name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Molecular formulaC20H21NO4
Molecular weight339.385
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity97.16
LogP3.9
Topological polar surface area49.8

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.