3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

C31H25ClN4O3 — CID 129032203

IUPAC3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C31H25ClN4O3/c32-26-19-23(12-13-29(26)39-25-9-5-2-6-10-25)35-28-20-33-17-15-27(28)36(31(35)38)24-16-18-34(21-24)30(37)14-11-22-7-3-1-4-8-22/h1-15,17,19-20,24H,16,18,21H2/b14-11+/t24-/m1/s1
InChIKeyLWVOAAKSUNOZJZ-RBZOQEBVSA-N
MW537.02 g/mol
LogP6.12
Rot. Bonds6

About 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one

3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129032203) has the molecular formula C31H25ClN4O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID129032203
Molecular FormulaC31H25ClN4O3
Molecular Weight537.02 g/mol
Exact Mass536.16
IUPAC Name3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1
InChIInChI=1S/C31H25ClN4O3/c32-26-19-23(12-13-29(26)39-25-9-5-2-6-10-25)35-28-20-33-17-15-27(28)36(31(35)38)24-16-18-34(21-24)30(37)14-11-22-7-3-1-4-8-22/h1-15,17,19-20,24H,16,18,21H2/b14-11+/t24-/m1/s1
InChIKeyLWVOAAKSUNOZJZ-RBZOQEBVSA-N
XLogP6.12
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.02
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one 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 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129032203) is 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is O=C(/C=C/c1ccccc1)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)c(Cl)c3)c3cnccc32)C1.
What is the InChIKey of 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is LWVOAAKSUNOZJZ-RBZOQEBVSA-N. The full InChI is InChI=1S/C31H25ClN4O3/c32-26-19-23(12-13-29(26)39-25-9-5-2-6-10-25)35-28-20-33-17-15-27(28)36(31(35)38)24-16-18-34(21-24)30(37)14-11-22-7-3-1-4-8-22/h1-15,17,19-20,24H,16,18,21H2/b14-11+/t24-/m1/s1.
What are the key properties of 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?
3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 537.02 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).