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

C20H21N5O — CID 4690780

IUPAC3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCCN2CCCC2=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H21N5O/c1-14-12-18(22-9-5-11-24-10-4-8-19(24)26)25-17-7-3-2-6-16(17)23-20(25)15(14)13-21/h2-3,6-7,12,22H,4-5,8-11H2,1H3
InChIKeyQSICINKIRBXSLF-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.09
Rot. Bonds5

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

3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4690780) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4690780
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCCCN2CCCC2=O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C20H21N5O/c1-14-12-18(22-9-5-11-24-10-4-8-19(24)26)25-17-7-3-2-6-16(17)23-20(25)15(14)13-21/h2-3,6-7,12,22H,4-5,8-11H2,1H3
InChIKeyQSICINKIRBXSLF-UHFFFAOYSA-N
XLogP3.09
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4690780) is 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NCCCN2CCCC2=O)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is QSICINKIRBXSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-12-18(22-9-5-11-24-10-4-8-19(24)26)25-17-7-3-2-6-16(17)23-20(25)15(14)13-21/h2-3,6-7,12,22H,4-5,8-11H2,1H3.
What are the key properties of 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 347.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4690780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).