5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

C32H31N5O2 — CID 53318611

IUPAC5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(C[C@@H](O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1C#N
InChIInChI=1S/C32H31N5O2/c1-23-20-29(38)37-28-15-9-8-14-27(28)36(32(37)26(23)21-33)22-30(39)34-16-18-35(19-17-34)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,20,30-31,39H,16-19,22H2,1H3/t30-/m1/s1
InChIKeyKARHICAEBDRUHM-SSEXGKCCSA-N
MW517.63 g/mol
LogP4.16
Rot. Bonds6

About 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile

5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 53318611) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID53318611
Molecular FormulaC32H31N5O2
Molecular Weight517.63 g/mol
Exact Mass517.25
IUPAC Name5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(=O)n2c3ccccc3n(C[C@@H](O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1C#N
InChIInChI=1S/C32H31N5O2/c1-23-20-29(38)37-28-15-9-8-14-27(28)36(32(37)26(23)21-33)22-30(39)34-16-18-35(19-17-34)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,20,30-31,39H,16-19,22H2,1H3/t30-/m1/s1
InChIKeyKARHICAEBDRUHM-SSEXGKCCSA-N
XLogP4.16
TPSA76.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[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 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile (CID 53318611) is 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1C#N.
What is the InChIKey of 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is KARHICAEBDRUHM-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-23-20-29(38)37-28-15-9-8-14-27(28)36(32(37)26(23)21-33)22-30(39)34-16-18-35(19-17-34)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,20,30-31,39H,16-19,22H2,1H3/t30-/m1/s1.
What are the key properties of 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile?
5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 517.63 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-hydroxyethyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 53318611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).