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

C25H23N5 — CID 23881154

IUPAC1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H23N5/c1-16(2)12-13-18-17(3)19(14-26)24-28-21-9-5-7-11-23(21)30(24)25(18)29-15-27-20-8-4-6-10-22(20)29/h4-11,15-16H,12-13H2,1-3H3
InChIKeyQDPQEBAMZLALJK-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.60
Rot. Bonds4

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

1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 23881154) has the molecular formula C25H23N5 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID23881154
Molecular FormulaC25H23N5
Molecular Weight393.49 g/mol
Exact Mass393.20
IUPAC Name1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H23N5/c1-16(2)12-13-18-17(3)19(14-26)24-28-21-9-5-7-11-23(21)30(24)25(18)29-15-27-20-8-4-6-10-22(20)29/h4-11,15-16H,12-13H2,1-3H3
InChIKeyQDPQEBAMZLALJK-UHFFFAOYSA-N
XLogP5.60
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(3-methylbutyl)-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988359
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
2-ethyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 743377
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
2-benzyl-3-methyl-1-(2-methylimidazol-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 988428
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 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 23881154) is 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC(C)C)c(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is QDPQEBAMZLALJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5/c1-16(2)12-13-18-17(3)19(14-26)24-28-21-9-5-7-11-23(21)30(24)25(18)29-15-27-20-8-4-6-10-22(20)29/h4-11,15-16H,12-13H2,1-3H3.
What are the key properties of 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)-3-methyl-2-(3-methylbutyl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 23881154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).