4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one

C30H27ClN4O4 — CID 86299898

About 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one

4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one (PubChem CID 86299898) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one
• PubChem CID: 86299898
• Molecular Formula: C30H27ClN4O4
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one
• SMILES: O=C(C(Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C30H27ClN4O4/c31-24-11-12-27(35(38)39)25(19-24)22-13-16-33(29(36)18-22)28(17-21-7-2-1-3-8-21)30(37)34-15-5-4-10-26(34)23-9-6-14-32-20-23/h1-3,6-9,11-14,16,18-20,26,28H,4-5,10,15,17H2
• InChIKey: RBDCJNIYOFHFCA-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 98.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one?

The IUPAC name of 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one (CID 86299898) is 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one.

What is the SMILES notation for 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one?

The canonical SMILES for 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one is O=C(C(Cc1ccccc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)N1CCCCC1c1cccnc1.

What is the InChIKey of 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one?

The InChIKey is RBDCJNIYOFHFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c31-24-11-12-27(35(38)39)25(19-24)22-13-16-33(29(36)18-22)28(17-21-7-2-1-3-8-21)30(37)34-15-5-4-10-26(34)23-9-6-14-32-20-23/h1-3,6-9,11-14,16,18-20,26,28H,4-5,10,15,17H2.

What are the key properties of 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one?

4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one has a molecular weight of 543.02 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-nitrophenyl)-1-[1-oxo-3-phenyl-1-(2-pyridin-3-ylpiperidin-1-yl)propan-2-yl]pyridin-2-one is sourced from PubChem (CID 86299898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).