[2-(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

C34H25N3O7 — CID 4064710

About [2-(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-(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 4064710) has the molecular formula C34H25N3O7 and a molecular weight of 587.59 g/mol. Its IUPAC name is [2-(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-(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: 4064710
• Molecular Formula: C34H25N3O7
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.17
• IUPAC Name: [2-(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: Cc1cccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C34H25N3O7/c1-18-4-2-7-25-26(34(41)44-17-28(38)20-5-3-6-24(15-20)37(42)43)16-27(35-31(18)25)19-10-12-23(13-11-19)36-32(39)29-21-8-9-22(14-21)30(29)33(36)40/h2-13,15-16,21-22,29-30H,14,17H2,1H3
• InChIKey: LFGDWQIBQFJCCF-UHFFFAOYSA-N
• XLogP: 5.47
• 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	5.47
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-(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-(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 4064710) is [2-(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-(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-(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 Cc1cccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12.

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

What are the key properties of [2-(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-(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 587.59 g/mol, XLogP of 5.47, 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] 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 4064710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).