[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate

C34H25Br2ClN2O5 — CID 5085860

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 5085860) has the molecular formula C34H25Br2ClN2O5 and a molecular weight of 736.84 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 5085860
• Molecular Formula: C34H25Br2ClN2O5
• Molecular Weight: 736.84 g/mol
• Exact Mass: 733.98
• IUPAC Name: [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C34H25Br2ClN2O5/c1-16-2-11-25-21(12-16)22(34(43)44-15-27(40)18-3-7-19(37)8-4-18)14-26(38-25)17-5-9-20(10-6-17)39-32(41)28-23-13-24(29(28)33(39)42)31(36)30(23)35/h2-12,14,23-24,28-31H,13,15H2,1H3
• InChIKey: HCZVJPICIPBIFV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.84
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 5085860) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c2c1.

What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The InChIKey is HCZVJPICIPBIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Br2ClN2O5/c1-16-2-11-25-21(12-16)22(34(43)44-15-27(40)18-3-7-19(37)8-4-18)14-26(38-25)17-5-9-20(10-6-17)39-32(41)28-23-13-24(29(28)33(39)42)31(36)30(23)35/h2-12,14,23-24,28-31H,13,15H2,1H3.

What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 736.84 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 5085860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).