3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

C17H17N5 — CID 726802

IUPAC3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCNCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H17N5/c1-12-10-16(21-8-6-19-7-9-21)22-15-5-3-2-4-14(15)20-17(22)13(12)11-18/h2-5,10,19H,6-9H2,1H3
InChIKeyQPTUCSJRJXYCGS-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.08
Rot. Bonds1

About 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 726802) has the molecular formula C17H17N5 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID726802
Molecular FormulaC17H17N5
Molecular Weight291.36 g/mol
Exact Mass291.15
IUPAC Name3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCNCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H17N5/c1-12-10-16(21-8-6-19-7-9-21)22-15-5-3-2-4-14(15)20-17(22)13(12)11-18/h2-5,10,19H,6-9H2,1H3
InChIKeyQPTUCSJRJXYCGS-UHFFFAOYSA-N
XLogP2.08
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 726802) is 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N2CCNCC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is QPTUCSJRJXYCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5/c1-12-10-16(21-8-6-19-7-9-21)22-15-5-3-2-4-14(15)20-17(22)13(12)11-18/h2-5,10,19H,6-9H2,1H3.
What are the key properties of 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 291.36 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 726802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).