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

C35H27BrN2O6 — CID 4612640

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

[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4612640) has the molecular formula C35H27BrN2O6 and a molecular weight of 651.51 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-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-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4612640
• Molecular Formula: C35H27BrN2O6
• Molecular Weight: 651.51 g/mol
• Exact Mass: 650.11
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1
• InChI: InChI=1S/C35H27BrN2O6/c1-18-13-23(36)15-26-27(35(42)44-17-29(39)20-7-11-25(43-2)12-8-20)16-28(37-32(18)26)19-5-9-24(10-6-19)38-33(40)30-21-3-4-22(14-21)31(30)34(38)41/h3-13,15-16,21-22,30-31H,14,17H2,1-2H3
• InChIKey: QONJSJSWEOYGNG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.51
LogP ≤ 5	6.33
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 [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-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-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4612640) is [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-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-methoxyphenyl)-2-oxoethyl] 6-bromo-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-methoxyphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-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 QONJSJSWEOYGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BrN2O6/c1-18-13-23(36)15-26-27(35(42)44-17-29(39)20-7-11-25(43-2)12-8-20)16-28(37-32(18)26)19-5-9-24(10-6-19)38-33(40)30-21-3-4-22(14-21)31(30)34(38)41/h3-13,15-16,21-22,30-31H,14,17H2,1-2H3.

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

[2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-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 651.51 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 6-bromo-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 4612640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).