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

C36H30BrN3O7 — CID 4103495

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (PubChem CID 4103495) has the molecular formula C36H30BrN3O7 and a molecular weight of 696.55 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• PubChem CID: 4103495
• Molecular Formula: C36H30BrN3O7
• Molecular Weight: 696.55 g/mol
• Exact Mass: 695.13
• IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• SMILES: CCc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C36H30BrN3O7/c1-3-19-13-24(37)15-26-27(36(44)47-17-30(41)21-5-4-18(2)29(14-21)40(45)46)16-28(38-33(19)26)20-8-10-25(11-9-20)39-34(42)31-22-6-7-23(12-22)32(31)35(39)43/h4-5,8-11,13-16,22-23,31-32H,3,6-7,12,17H2,1-2H3
• InChIKey: KNUHCWKEROHJNG-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 136.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.55
LogP ≤ 5	7.02
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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (CID 4103495) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6CCC(C6)C5C4=O)cc3)nc12.

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

The InChIKey is KNUHCWKEROHJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrN3O7/c1-3-19-13-24(37)15-26-27(36(44)47-17-30(41)21-5-4-18(2)29(14-21)40(45)46)16-28(38-33(19)26)20-8-10-25(11-9-20)39-34(42)31-22-6-7-23(12-22)32(31)35(39)43/h4-5,8-11,13-16,22-23,31-32H,3,6-7,12,17H2,1-2H3.

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate has a molecular weight of 696.55 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is sourced from PubChem (CID 4103495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).