What is the molecular formula of 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile?

12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile has a molecular formula of C18H14N4O

12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile

Q: What is the InChI Key of 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile molecule?

The InChI Key of 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile is: KVUHSZQIDFALBC-UHFFFAOYSA-N.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile?

The molecule 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile presents a molecular formula of C18H14N4O and its IUPAC name is 1,3,6-trimethyl-12-oxidanylidene-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile.

3D structure

Cartesian coordinates

Geometry of 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile KVUHSZQIDFALBC-UHFFFAOYSA-N chemical compound 2D structure molecule svg — 12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile

Molecule descriptors

IUPAC name	12-keto-1,3,6-trimethyl-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile
InChI code	InChI=1S/C18H14N4O/c1-10-8-12-13(9-19)17-21(3)14-6-4-5-7-15(14)22(17)18(23)16(12)11(2)20-10/h4-8H,1-3H3
InChI Key	KVUHSZQIDFALBC-UHFFFAOYSA-N
SMILES	CC1=CC2=C(C(=N1)C)C(=O)N3C4=CC=CC=C4N(C3=C2C#N)C

Physico-Chemical properties

IUPAC name	1,3,6-trimethyl-12-oxidanylidene-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile
Molecular formula	C18H14N4O
Molecular weight	302.3
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	2.2
Topological polar surface area	60.2

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.