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

C17H15N5O — CID 24592248

IUPAC3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCNC(=O)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H15N5O/c1-11-8-16(21-7-6-19-15(23)10-21)22-14-5-3-2-4-13(14)20-17(22)12(11)9-18/h2-5,8H,6-7,10H2,1H3,(H,19,23)
InChIKeyRZDJUWNBEAQUPE-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.60
Rot. Bonds1

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

3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 24592248) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID24592248
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCNC(=O)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C17H15N5O/c1-11-8-16(21-7-6-19-15(23)10-21)22-14-5-3-2-4-13(14)20-17(22)12(11)9-18/h2-5,8H,6-7,10H2,1H3,(H,19,23)
InChIKeyRZDJUWNBEAQUPE-UHFFFAOYSA-N
XLogP1.60
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 24592248) is 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N2CCNC(=O)C2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is RZDJUWNBEAQUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-11-8-16(21-7-6-19-15(23)10-21)22-14-5-3-2-4-13(14)20-17(22)12(11)9-18/h2-5,8H,6-7,10H2,1H3,(H,19,23).
What are the key properties of 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 305.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 24592248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).