What is the molecular formula of N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester?

N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester has a molecular formula of C18H25N4O4+

N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester

Q: What is the InChI Key of N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester molecule?

The InChI Key of N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester is: QJGVXJYGDBSPSJ-UHFFFAOYSA-O.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester?

The molecule N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester presents a molecular formula of C18H25N4O4+ and its IUPAC name is [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)piperidin-4-yl] N-ethylcarbamate.

3D structure

Cartesian coordinates

Geometry of N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester QJGVXJYGDBSPSJ-UHFFFAOYSA-O chemical compound 2D structure molecule svg — N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester

Molecule descriptors

IUPAC name	N-ethylcarbamic acid [1-(6,7-dimethoxyphthalazin-3-ium-1-yl)-4-piperidyl] ester
InChI code	InChI=1S/C18H24N4O4/c1-4-19-18(23)26-13-5-7-22(8-6-13)17-14-10-16(25-3)15(24-2)9-12(14)11-20-21-17/h9-11,13H,4-8H2,1-3H3,(H,19,23)/p+1
InChI Key	QJGVXJYGDBSPSJ-UHFFFAOYSA-O
SMILES	CCNC(=O)OC1CCN(CC1)C2=N[NH+]=CC3=CC(=C(C=C32)OC)OC

Physico-Chemical properties

IUPAC name	[1-(6,7-dimethoxyphthalazin-3-ium-1-yl)piperidin-4-yl] N-ethylcarbamate
Molecular formula	C18H25N4O4+
Molecular weight	361.4
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	2.8
Topological polar surface area	87.1

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

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow 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(K_ow) (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.