3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C18H19N3O — CID 703093

IUPAC3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C18H19N3O/c1-11(2)8-9-13-12(3)14(10-19)17-20-15-6-4-5-7-16(15)21(17)18(13)22/h4-7,11,20H,8-9H2,1-3H3
InChIKeyAVGTWRLHTJIKNU-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.55
Rot. Bonds3

About 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 703093) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID703093
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N
InChIInChI=1S/C18H19N3O/c1-11(2)8-9-13-12(3)14(10-19)17-20-15-6-4-5-7-16(15)21(17)18(13)22/h4-7,11,20H,8-9H2,1-3H3
InChIKeyAVGTWRLHTJIKNU-UHFFFAOYSA-N
XLogP3.55
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 708445
11-Ethyl-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaene-10-carbonitrile
CID 2114010
1,5-Dihydro-3-methyl-1-oxopyrido(1,2-a)benzimidazole-4-carbonitrile
CID 613997
1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 711253
2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 373492
3-methyl-1-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 16423013
3-methyl-2-(2-methylprop-2-enyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 752162
5-Methyl-1-oxo-3-phenyl-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2815149
1-Hydroxy-3-(methoxymethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 644517
3-(4-Cyano-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-2-yl)propanoic acid
CID 945617
1-oxo-3-propyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 855050
2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 2133311

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 703093) is 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC(C)C)c(=O)n2c([nH]c3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is AVGTWRLHTJIKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-11(2)8-9-13-12(3)14(10-19)17-20-15-6-4-5-7-16(15)21(17)18(13)22/h4-7,11,20H,8-9H2,1-3H3.
What are the key properties of 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutyl)-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 703093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).