2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C26H24ClN5O — CID 3815557

IUPAC2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCl)c(N2CC3CC(C2)c2cccc(=O)n2C3)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H24ClN5O/c1-16-19(9-10-27)26(32-23-6-3-2-5-21(23)29-25(32)20(16)12-28)30-13-17-11-18(15-30)22-7-4-8-24(33)31(22)14-17/h2-8,17-18H,9-11,13-15H2,1H3
InChIKeyPKQBDUWGARXHSV-UHFFFAOYSA-N
MW457.97 g/mol
LogP4.23
Rot. Bonds3

About 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3815557) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3815557
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCCl)c(N2CC3CC(C2)c2cccc(=O)n2C3)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H24ClN5O/c1-16-19(9-10-27)26(32-23-6-3-2-5-21(23)29-25(32)20(16)12-28)30-13-17-11-18(15-30)22-7-4-8-24(33)31(22)14-17/h2-8,17-18H,9-11,13-15H2,1H3
InChIKeyPKQBDUWGARXHSV-UHFFFAOYSA-N
XLogP4.23
TPSA66.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274912
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
2-(2-chloroethyl)-1-(dibenzylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4516872
1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4663469
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
11-(4-methylquinolin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 155974851
(1S,9R)-11-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7258556
3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988359
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4679534
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259157
2-(2-chlorophenyl)-5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
CID 99642681

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3815557) is 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCCl)c(N2CC3CC(C2)c2cccc(=O)n2C3)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is PKQBDUWGARXHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-16-19(9-10-27)26(32-23-6-3-2-5-21(23)29-25(32)20(16)12-28)30-13-17-11-18(15-30)22-7-4-8-24(33)31(22)14-17/h2-8,17-18H,9-11,13-15H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 457.97 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-methyl-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3815557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).