Ethaverine

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

What is the Ethaverine?

The molecule Ethaverine presents a molecular formula of C24H29NO4 and its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline.

Ethaverine is a molecule that acts as a smooth muscle relaxant. It is structurally similar to verapamil, a medication used to treat high blood pressure and angina. Ethaverine has been shown to be effective in treating spasms of the gastrointestinal tract, such as those that occur in irritable bowel syndrome. It is also used to treat the muscle spasms that occur in tetanus..

3D structure

Cartesian coordinates

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

2D drawing

 

Ethaverine ZOWYFYXTIWQBEP-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Ethaverine

 

Molecule descriptors

 
IUPAC name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
InChI codeInChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
InChI KeyZOWYFYXTIWQBEP-UHFFFAOYSA-N
SMILESCCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC

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-Diethoxybenzyl)-6,7-diethoxyisoquinoline
  • 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
  • 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
  • 1-{[3,4-bis(ethyloxy)phenyl]methyl}-6,7-bis(ethyloxy)isoquinoline
  • 2H2HC19DYZ
  • 486-47-5
  • 6,7-Diaethoxy-1-(3,4-diaethoxybenzyl)isochinolin
  • 6,7-Diethoxy-1-(3,4-diethoxybenzyl)isoquinoline
  • AB00053589
  • AB00053589_04
  • BPBio1_000835
  • BRN 0342349
  • BSPBio_000759
  • BSPBio_003130
  • Barbonin
  • Barbonine
  • D07926
  • DivK1c_000199
  • Dyscural
  • EX-A5513
  • Etaverina
  • Ethaverine
  • Ethaverine (INN)
  • Ethaverinum
  • Ethquinol
  • Ethylpapaverine
  • IDI1_000199
  • ISOQUINOLINE, 1-(3,4-DIETHOXYBENZYL)-6,7-DIETHOXY-
  • Isoquinoline, 1-((3,4-diethoxyphenyl)methyl)-6,7-diethoxy-
  • Isoquinoline, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-
  • Isoquinoline, 6,7-diethoxy-1-(3,4-diethoxybenzyl)-
  • Isoquinolinium, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-
  • KBio1_000199
  • KBio2_001698
  • KBio2_004266
  • KBio2_006834
  • KBio3_002350
  • KBioGR_000672
  • KBioSS_001698
  • NCGC00016557-01
  • NCGC00016557-02
  • NCGC00016557-03
  • NINDS_000199
  • Perparine
  • Perperine
  • Prestwick0_000830
  • Prestwick1_000830
  • Prestwick2_000830
  • Prestwick3_000830
  • Q27166421
  • SBI-0051627.P002
  • ethaverine

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC608359
  • CAS-985-13-7
  • UNII-2H2HC19DYZ
  • AKOS024366261
  • BRD-K36756879-003-05-3
  • BRD-K36756879-003-06-1
  • DTXSID3023009
  • CHEMBL1555736
  • CHEBI:94592
  • EINECS 207-633-3
  • SPBio_001370
  • SPBio_002680
  • SCHEMBL25606
  • Spectrum_001218
  • Spectrum2_001385
  • Spectrum3_001425
  • Spectrum4_000406
  • Spectrum5_001524

Physico-Chemical properties

IUPAC name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
Molecular formulaC24H29NO4
Molecular weight395.491
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity116.39
LogP5.4
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.