[2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C40H31ClN2O5 — CID 5047237

About [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

[2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5047237) has the molecular formula C40H31ClN2O5 and a molecular weight of 655.15 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5047237
• Molecular Formula: C40H31ClN2O5
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.19
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C40H31ClN2O5/c1-22-32(41)18-17-30-31(40(47)48-21-34(44)26-9-7-24(8-10-26)23-5-3-2-4-6-23)20-33(42-37(22)30)25-13-15-29(16-14-25)43-38(45)35-27-11-12-28(19-27)36(35)39(43)46/h2-10,13-18,20,27-28,35-36H,11-12,19,21H2,1H3
• InChIKey: AOMVWZFESUPEOQ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5047237) is [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is AOMVWZFESUPEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31ClN2O5/c1-22-32(41)18-17-30-31(40(47)48-21-34(44)26-9-7-24(8-10-26)23-5-3-2-4-6-23)20-33(42-37(22)30)25-13-15-29(16-14-25)43-38(45)35-27-11-12-28(19-27)36(35)39(43)46/h2-10,13-18,20,27-28,35-36H,11-12,19,21H2,1H3.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

[2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 655.15 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5047237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).