[2-(4-nitrophenyl)-2-oxoethyl] 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

C34H24Br3N3O7 — CID 4129609

About [2-(4-nitrophenyl)-2-oxoethyl] 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

[2-(4-nitrophenyl)-2-oxoethyl] 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 4129609) has the molecular formula C34H24Br3N3O7 and a molecular weight of 826.29 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 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: [2-(4-nitrophenyl)-2-oxoethyl] 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: 4129609
• Molecular Formula: C34H24Br3N3O7
• Molecular Weight: 826.29 g/mol
• Exact Mass: 822.92
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 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)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H24Br3N3O7/c1-15-10-18(35)11-21-22(34(44)47-14-26(41)17-4-8-20(9-5-17)40(45)46)13-25(38-31(15)21)16-2-6-19(7-3-16)39-32(42)27-23-12-24(28(27)33(39)43)30(37)29(23)36/h2-11,13,23-24,27-30H,12,14H2,1H3
• InChIKey: VEDXHDMFFPJJCG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.29
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 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 [2-(4-nitrophenyl)-2-oxoethyl] 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 4129609) is [2-(4-nitrophenyl)-2-oxoethyl] 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 [2-(4-nitrophenyl)-2-oxoethyl] 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 [2-(4-nitrophenyl)-2-oxoethyl] 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)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(N4C(=O)C5C6CC(C(Br)C6Br)C5C4=O)cc3)nc12.

What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 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 VEDXHDMFFPJJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Br3N3O7/c1-15-10-18(35)11-21-22(34(44)47-14-26(41)17-4-8-20(9-5-17)40(45)46)13-25(38-31(15)21)16-2-6-19(7-3-16)39-32(42)27-23-12-24(28(27)33(39)43)30(37)29(23)36/h2-11,13,23-24,27-30H,12,14H2,1H3.

What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 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?

[2-(4-nitrophenyl)-2-oxoethyl] 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 826.29 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] 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 4129609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).