2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C26H27N5O2 — CID 10411043

IUPAC2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3
InChIKeyIGDPZQCLVSGOAP-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10411043) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10411043
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3
InChIKeyIGDPZQCLVSGOAP-UHFFFAOYSA-N
XLogP2.82
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile 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 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10411043) is 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)c2cccnc2)CC1.
What is the InChIKey of 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is IGDPZQCLVSGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-20-23(10-6-12-29-20)24(18-27)30-13-15-31(16-14-30)25(32)17-26(33,21-7-3-2-4-8-21)22-9-5-11-28-19-22/h2-12,19,24,33H,13-17H2,1H3.
What are the key properties of 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 441.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxy-3-phenyl-3-pyridin-3-ylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10411043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).