2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C29H21N5 — CID 3497666

IUPAC2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(Nc2ccc3ncccc3c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C29H21N5/c1-19-23(16-20-8-3-2-4-9-20)28(32-22-13-14-25-21(17-22)10-7-15-31-25)34-27-12-6-5-11-26(27)33-29(34)24(19)18-30/h2-15,17,32H,16H2,1H3
InChIKeyKLQLWNIOUDLAOE-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.55
Rot. Bonds4

About 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3497666) has the molecular formula C29H21N5 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3497666
Molecular FormulaC29H21N5
Molecular Weight439.52 g/mol
Exact Mass439.18
IUPAC Name2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccccc2)c(Nc2ccc3ncccc3c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C29H21N5/c1-19-23(16-20-8-3-2-4-9-20)28(32-22-13-14-25-21(17-22)10-7-15-31-25)34-27-12-6-5-11-26(27)33-29(34)24(19)18-30/h2-15,17,32H,16H2,1H3
InChIKeyKLQLWNIOUDLAOE-UHFFFAOYSA-N
XLogP6.55
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3798098
2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3507775
2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3114207
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3914624
2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5121090
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3617982
2-ethyl-3-methyl-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220193
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3575490
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052
ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
CID 1180978

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3497666) is 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccccc2)c(Nc2ccc3ncccc3c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is KLQLWNIOUDLAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5/c1-19-23(16-20-8-3-2-4-9-20)28(32-22-13-14-25-21(17-22)10-7-15-31-25)34-27-12-6-5-11-26(27)33-29(34)24(19)18-30/h2-15,17,32H,16H2,1H3.
What are the key properties of 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 439.52 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3497666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).