[2-(3-nitrophenyl)-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

C34H25Br2N3O7 — CID 4169087

About [2-(3-nitrophenyl)-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-(3-nitrophenyl)-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 4169087) has the molecular formula C34H25Br2N3O7 and a molecular weight of 747.40 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-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-(3-nitrophenyl)-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: 4169087
• Molecular Formula: C34H25Br2N3O7
• Molecular Weight: 747.40 g/mol
• Exact Mass: 745.01
• IUPAC Name: [2-(3-nitrophenyl)-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)c3cccc([N+](=O)[O-])c3)c2c1
• InChI: InChI=1S/C34H25Br2N3O7/c1-16-5-10-25-21(11-16)22(34(43)46-15-27(40)18-3-2-4-20(12-18)39(44)45)14-26(37-25)17-6-8-19(9-7-17)38-32(41)28-23-13-24(29(28)33(38)42)31(36)30(23)35/h2-12,14,23-24,28-31H,13,15H2,1H3
• InChIKey: AUZQEMLQZNPOTE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.40
LogP ≤ 5	6.44
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-(3-nitrophenyl)-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-(3-nitrophenyl)-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 4169087) is [2-(3-nitrophenyl)-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-(3-nitrophenyl)-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-(3-nitrophenyl)-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)c3cccc([N+](=O)[O-])c3)c2c1.

What is the InChIKey of [2-(3-nitrophenyl)-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 AUZQEMLQZNPOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Br2N3O7/c1-16-5-10-25-21(11-16)22(34(43)46-15-27(40)18-3-2-4-20(12-18)39(44)45)14-26(37-25)17-6-8-19(9-7-17)38-32(41)28-23-13-24(29(28)33(38)42)31(36)30(23)35/h2-12,14,23-24,28-31H,13,15H2,1H3.

What are the key properties of [2-(3-nitrophenyl)-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-(3-nitrophenyl)-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 747.40 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-nitrophenyl)-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 4169087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).