[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

C35H28N2O6 — CID 3254000

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3254000) has the molecular formula C35H28N2O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3254000
• Molecular Formula: C35H28N2O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.19
• IUPAC Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc3ccccc23)cc1
• InChI: InChI=1S/C35H28N2O6/c1-19(32(38)21-11-15-25(42-2)16-12-21)43-35(41)27-18-29(36-28-6-4-3-5-26(27)28)20-9-13-24(14-10-20)37-33(39)30-22-7-8-23(17-22)31(30)34(37)40/h3-16,18-19,22-23,30-31H,17H2,1-2H3
• InChIKey: LEXYXKLPHWIOQZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate (CID 3254000) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(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 [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc3ccccc23)cc1.

What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is LEXYXKLPHWIOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O6/c1-19(32(38)21-11-15-25(42-2)16-12-21)43-35(41)27-18-29(36-28-6-4-3-5-26(27)28)20-9-13-24(14-10-20)37-33(39)30-22-7-8-23(17-22)31(30)34(37)40/h3-16,18-19,22-23,30-31H,17H2,1-2H3.

What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate?

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 3254000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).