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

C34H26BrN3O7 — CID 4990597

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

[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4990597) has the molecular formula C34H26BrN3O7 and a molecular weight of 668.50 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-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-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4990597
• Molecular Formula: C34H26BrN3O7
• Molecular Weight: 668.50 g/mol
• Exact Mass: 667.10
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(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)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H26BrN3O7/c1-17-11-22(35)14-25-26(34(42)45-16-28(39)19-3-2-4-24(13-19)38(43)44)15-27(36-31(17)25)18-7-9-23(10-8-18)37-32(40)29-20-5-6-21(12-20)30(29)33(37)41/h2-4,7-11,13-15,20-21,29-30H,5-6,12,16H2,1H3
• InChIKey: CAWKTWIJIOEMDN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.50
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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] 6-bromo-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-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4990597) is [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-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-(3-nitrophenyl)-2-oxoethyl] 6-bromo-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-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(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)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12.

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

The InChIKey is CAWKTWIJIOEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BrN3O7/c1-17-11-22(35)14-25-26(34(42)45-16-28(39)19-3-2-4-24(13-19)38(43)44)15-27(36-31(17)25)18-7-9-23(10-8-18)37-32(40)29-20-5-6-21(12-20)30(29)33(37)41/h2-4,7-11,13-15,20-21,29-30H,5-6,12,16H2,1H3.

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

[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-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 668.50 g/mol, XLogP of 6.46, 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] 6-bromo-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 4990597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).