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

C34H25N3O7 — CID 4087708

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

[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4087708) has the molecular formula C34H25N3O7 and a molecular weight of 587.59 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4087708
• Molecular Formula: C34H25N3O7
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.17
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc([N+](=O)[O-])cc5)c5ccccc5n4)cc3)C(=O)C21
• InChI: InChI=1S/C34H25N3O7/c1-18-14-21-15-25(18)31-30(21)32(39)36(33(31)40)22-10-6-19(7-11-22)28-16-26(24-4-2-3-5-27(24)35-28)34(41)44-17-29(38)20-8-12-23(13-9-20)37(42)43/h2-14,16,21,25,30-31H,15,17H2,1H3
• InChIKey: LQSVJGXIKIZYGE-UHFFFAOYSA-N
• XLogP: 5.55
• 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	587.59
LogP ≤ 5	5.55
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-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 4087708) is [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is CC1=CC2CC1C1C(=O)N(c3ccc(-c4cc(C(=O)OCC(=O)c5ccc([N+](=O)[O-])cc5)c5ccccc5n4)cc3)C(=O)C21.

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

The InChIKey is LQSVJGXIKIZYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O7/c1-18-14-21-15-25(18)31-30(21)32(39)36(33(31)40)22-10-6-19(7-11-22)28-16-26(24-4-2-3-5-27(24)35-28)34(41)44-17-29(38)20-8-12-23(13-9-20)37(42)43/h2-14,16,21,25,30-31H,15,17H2,1H3.

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

[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 587.59 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4087708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).