[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C33H26BrN3O7 — CID 4294811

About [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4294811) has the molecular formula C33H26BrN3O7 and a molecular weight of 656.49 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4294811
• Molecular Formula: C33H26BrN3O7
• Molecular Weight: 656.49 g/mol
• Exact Mass: 655.10
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5cccc([N+](=O)[O-])c5)c5cc(Br)ccc5n4)cc3)C(=O)C2C1
• InChI: InChI=1S/C33H26BrN3O7/c1-18-5-11-24-26(13-18)32(40)36(31(24)39)22-9-6-19(7-10-22)29-16-27(25-15-21(34)8-12-28(25)35-29)33(41)44-17-30(38)20-3-2-4-23(14-20)37(42)43/h2-4,6-10,12,14-16,18,24,26H,5,11,13,17H2,1H3
• InChIKey: ZCESAZRNZFJEMA-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.49
LogP ≤ 5	6.54
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-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4294811) is [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC1CCC2C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5cccc([N+](=O)[O-])c5)c5cc(Br)ccc5n4)cc3)C(=O)C2C1.

What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is ZCESAZRNZFJEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrN3O7/c1-18-5-11-24-26(13-18)32(40)36(31(24)39)22-9-6-19(7-10-22)29-16-27(25-15-21(34)8-12-28(25)35-29)33(41)44-17-30(38)20-3-2-4-23(14-20)37(42)43/h2-4,6-10,12,14-16,18,24,26H,5,11,13,17H2,1H3.

What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 656.49 g/mol, XLogP of 6.54, 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-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4294811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).