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

C36H29BrN2O5 — CID 19646699

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

(1-oxo-1-phenylbutan-2-yl) 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 19646699) has the molecular formula C36H29BrN2O5 and a molecular weight of 649.54 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 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: (1-oxo-1-phenylbutan-2-yl) 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: 19646699
• Molecular Formula: C36H29BrN2O5
• Molecular Weight: 649.54 g/mol
• Exact Mass: 648.13
• IUPAC Name: (1-oxo-1-phenylbutan-2-yl) 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: CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C36H29BrN2O5/c1-3-29(33(40)21-7-5-4-6-8-21)44-36(43)27-18-28(38-32-19(2)15-24(37)17-26(27)32)20-11-13-25(14-12-20)39-34(41)30-22-9-10-23(16-22)31(30)35(39)42/h4-15,17-18,22-23,29-31H,3,16H2,1-2H3
• InChIKey: XHJMDLABHWVFST-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.54
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-phenylbutan-2-yl) 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 (1-oxo-1-phenylbutan-2-yl) 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 19646699) is (1-oxo-1-phenylbutan-2-yl) 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 (1-oxo-1-phenylbutan-2-yl) 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 (1-oxo-1-phenylbutan-2-yl) 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 CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 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 XHJMDLABHWVFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29BrN2O5/c1-3-29(33(40)21-7-5-4-6-8-21)44-36(43)27-18-28(38-32-19(2)15-24(37)17-26(27)32)20-11-13-25(14-12-20)39-34(41)30-22-9-10-23(16-22)31(30)35(39)42/h4-15,17-18,22-23,29-31H,3,16H2,1-2H3.

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

(1-oxo-1-phenylbutan-2-yl) 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 649.54 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylbutan-2-yl) 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 19646699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).