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

C35H27N3O7 — CID 4150674

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4150674) has the molecular formula C35H27N3O7 and a molecular weight of 601.62 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4150674
• Molecular Formula: C35H27N3O7
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.18
• IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc3c(C)cccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C35H27N3O7/c1-18-6-7-21(15-28(18)38(43)44)29(39)17-45-35(42)26-16-27(36-32-19(2)4-3-5-25(26)32)20-10-12-24(13-11-20)37-33(40)30-22-8-9-23(14-22)31(30)34(37)41/h3-13,15-16,22-23,30-31H,14,17H2,1-2H3
• InChIKey: CBYRGDWGHCUVRH-UHFFFAOYSA-N
• XLogP: 5.78
• 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	601.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4150674) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc3c(C)cccc23)cc1[N+](=O)[O-].

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

The InChIKey is CBYRGDWGHCUVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O7/c1-18-6-7-21(15-28(18)38(43)44)29(39)17-45-35(42)26-16-27(36-32-19(2)4-3-5-25(26)32)20-10-12-24(13-11-20)37-33(40)30-22-8-9-23(14-22)31(30)34(37)41/h3-13,15-16,22-23,30-31H,14,17H2,1-2H3.

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 601.62 g/mol, XLogP of 5.78, 7 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] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4150674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).