(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

C35H27Br3N2O5 — CID 4176754

About (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4176754) has the molecular formula C35H27Br3N2O5 and a molecular weight of 795.32 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4176754
• Molecular Formula: C35H27Br3N2O5
• Molecular Weight: 795.32 g/mol
• Exact Mass: 791.95
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12
• InChI: InChI=1S/C35H27Br3N2O5/c1-16-12-20(36)13-22-23(35(44)45-17(2)32(41)19-6-4-3-5-7-19)15-26(39-31(16)22)18-8-10-21(11-9-18)40-33(42)27-24-14-25(28(27)34(40)43)30(38)29(24)37/h3-13,15,17,24-25,27-30H,14H2,1-2H3
• InChIKey: PDPUQPACRQSGPV-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.32
LogP ≤ 5	7.68
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 (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4176754) is (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12.

What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is PDPUQPACRQSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Br3N2O5/c1-16-12-20(36)13-22-23(35(44)45-17(2)32(41)19-6-4-3-5-7-19)15-26(39-31(16)22)18-8-10-21(11-9-18)40-33(42)27-24-14-25(28(27)34(40)43)30(38)29(24)37/h3-13,15,17,24-25,27-30H,14H2,1-2H3.

What are the key properties of (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 795.32 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4176754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).