1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C21H23N5O2 — CID 71274912

IUPAC1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCC(=O)N1CCN(c2c(CCO)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=1S/C21H23N5O2/c1-14-16(7-12-27)21(25-10-8-24(9-11-25)15(2)28)26-19-6-4-3-5-18(19)23-20(26)17(14)13-22/h3-6,27H,7-12H2,1-2H3
InChIKeyWTCZSCLBNLXDPK-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.87
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71274912) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71274912
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCC(=O)N1CCN(c2c(CCO)c(C)c(C#N)c3nc4ccccc4n23)CC1
InChIInChI=1S/C21H23N5O2/c1-14-16(7-12-27)21(25-10-8-24(9-11-25)15(2)28)26-19-6-4-3-5-18(19)23-20(26)17(14)13-22/h3-6,27H,7-12H2,1-2H3
InChIKeyWTCZSCLBNLXDPK-UHFFFAOYSA-N
XLogP1.87
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71274912) is 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CC(=O)N1CCN(c2c(CCO)c(C)c(C#N)c3nc4ccccc4n23)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WTCZSCLBNLXDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14-16(7-12-27)21(25-10-8-24(9-11-25)15(2)28)26-19-6-4-3-5-18(19)23-20(26)17(14)13-22/h3-6,27H,7-12H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 71274912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).