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

C31H26N4O3 — CID 129031804

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

3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (PubChem CID 129031804) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129031804
• Molecular Formula: C31H26N4O3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
• SMILES: O=C(/C=C/c1ccccc1)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3cnccc32)C1
• InChI: InChI=1S/C31H26N4O3/c36-30(16-11-23-7-3-1-4-8-23)33-20-18-25(22-33)35-28-17-19-32-21-29(28)34(31(35)37)24-12-14-27(15-13-24)38-26-9-5-2-6-10-26/h1-17,19,21,25H,18,20,22H2/b16-11+/t25-/m1/s1
• InChIKey: RSLLOXBMGDPVHI-XAJMEMKASA-N
• XLogP: 5.47
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(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-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one (CID 129031804) is 3-(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-(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-(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)cc3)c3cnccc32)C1.

What is the InChIKey of 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

The InChIKey is RSLLOXBMGDPVHI-XAJMEMKASA-N. The full InChI is InChI=1S/C31H26N4O3/c36-30(16-11-23-7-3-1-4-8-23)33-20-18-25(22-33)35-28-17-19-32-21-29(28)34(31(35)37)24-12-14-27(15-13-24)38-26-9-5-2-6-10-26/h1-17,19,21,25H,18,20,22H2/b16-11+/t25-/m1/s1.

What are the key properties of 3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one?

3-(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 502.57 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(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 129031804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).