3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C22H23N5 — CID 988359

IUPAC3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H23N5/c1-14(2)9-10-17-15(3)18(13-23)21-25-19-7-5-6-8-20(19)27(21)22(17)26-12-11-24-16(26)4/h5-8,11-12,14H,9-10H2,1-4H3
InChIKeyBBKRJPRBKOGDRW-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.75
Rot. Bonds4

About 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 988359) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID988359
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H23N5/c1-14(2)9-10-17-15(3)18(13-23)21-25-19-7-5-6-8-20(19)27(21)22(17)26-12-11-24-16(26)4/h5-8,11-12,14H,9-10H2,1-4H3
InChIKeyBBKRJPRBKOGDRW-UHFFFAOYSA-N
XLogP4.75
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743377
1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23881154
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
3-methyl-2-(3-methylbutyl)-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 27026809
3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5108563
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274912
1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4663469
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 988359) is 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC(C)C)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is BBKRJPRBKOGDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-14(2)9-10-17-15(3)18(13-23)21-25-19-7-5-6-8-20(19)27(21)22(17)26-12-11-24-16(26)4/h5-8,11-12,14H,9-10H2,1-4H3.
What are the key properties of 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 357.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 988359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).