2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid

C31H27N3O4 — CID 66927715

IUPAC2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C2CCCN(C(=O)O)C2Cc2ccccc2)cc1=O
InChIInChI=1S/C31H27N3O4/c32-20-26-29(35)19-27(25-12-7-17-34(31(36)37)28(25)18-21-8-3-1-4-9-21)33-30(26)22-13-15-24(16-14-22)38-23-10-5-2-6-11-23/h1-6,8-11,13-16,19,25,28H,7,12,17-18H2,(H,33,35)(H,36,37)
InChIKeyHTAWEWLCEWHGKU-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.17
Rot. Bonds6

About 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid

2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid (PubChem CID 66927715) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid
PubChem CID66927715
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Name2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C2CCCN(C(=O)O)C2Cc2ccccc2)cc1=O
InChIInChI=1S/C31H27N3O4/c32-20-26-29(35)19-27(25-12-7-17-34(31(36)37)28(25)18-21-8-3-1-4-9-21)33-30(26)22-13-15-24(16-14-22)38-23-10-5-2-6-11-23/h1-6,8-11,13-16,19,25,28H,7,12,17-18H2,(H,33,35)(H,36,37)
InChIKeyHTAWEWLCEWHGKU-UHFFFAOYSA-N
XLogP6.17
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid 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-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid (CID 66927715) is 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid is N#Cc1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C2CCCN(C(=O)O)C2Cc2ccccc2)cc1=O.
What is the InChIKey of 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is HTAWEWLCEWHGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c32-20-26-29(35)19-27(25-12-7-17-34(31(36)37)28(25)18-21-8-3-1-4-9-21)33-30(26)22-13-15-24(16-14-22)38-23-10-5-2-6-11-23/h1-6,8-11,13-16,19,25,28H,7,12,17-18H2,(H,33,35)(H,36,37).
What are the key properties of 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid?
2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 505.57 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[5-cyano-4-oxo-6-(4-phenoxyphenyl)-1H-pyridin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66927715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).