[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

C43H35BrN2O6 — CID 3277739

About [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (PubChem CID 3277739) has the molecular formula C43H35BrN2O6 and a molecular weight of 755.67 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• PubChem CID: 3277739
• Molecular Formula: C43H35BrN2O6
• Molecular Weight: 755.67 g/mol
• Exact Mass: 754.17
• IUPAC Name: [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
• SMILES: CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12
• InChI: InChI=1S/C43H35BrN2O6/c1-3-26-20-31(44)21-34-35(43(50)52-24(2)40(47)28-13-17-33(18-14-28)51-23-25-7-5-4-6-8-25)22-36(45-39(26)34)27-11-15-32(16-12-27)46-41(48)37-29-9-10-30(19-29)38(37)42(46)49/h4-18,20-22,24,29-30,37-38H,3,19,23H2,1-2H3
• InChIKey: BXKCKIBEGHLVON-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.67
LogP ≤ 5	8.55
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-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The IUPAC name of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate (CID 3277739) is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate.

What is the SMILES notation for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The canonical SMILES for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is CCc1cc(Br)cc2c(C(=O)OC(C)C(=O)c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12.

What is the InChIKey of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

The InChIKey is BXKCKIBEGHLVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BrN2O6/c1-3-26-20-31(44)21-34-35(43(50)52-24(2)40(47)28-13-17-33(18-14-28)51-23-25-7-5-4-6-8-25)22-36(45-39(26)34)27-11-15-32(16-12-27)46-41(48)37-29-9-10-30(19-29)38(37)42(46)49/h4-18,20-22,24,29-30,37-38H,3,19,23H2,1-2H3.

What are the key properties of [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate?

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate has a molecular weight of 755.67 g/mol, XLogP of 8.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-ethylquinoline-4-carboxylate is sourced from PubChem (CID 3277739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).