(1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate

C37H32Br2N2O5 — CID 4092678

About (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate

(1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 4092678) has the molecular formula C37H32Br2N2O5 and a molecular weight of 744.48 g/mol. Its IUPAC name is (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 4092678
• Molecular Formula: C37H32Br2N2O5
• Molecular Weight: 744.48 g/mol
• Exact Mass: 742.07
• IUPAC Name: (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C37H32Br2N2O5/c1-3-7-29(34(42)21-8-5-4-6-9-21)46-37(45)24-18-28(40-27-15-10-19(2)16-23(24)27)20-11-13-22(14-12-20)41-35(43)30-25-17-26(31(30)36(41)44)33(39)32(25)38/h4-6,8-16,18,25-26,29-33H,3,7,17H2,1-2H3
• InChIKey: OEIOPBYDQWYGMY-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.48
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 4092678) is (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate is CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5CC(C(Br)C5Br)C4C3=O)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

The InChIKey is OEIOPBYDQWYGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Br2N2O5/c1-3-7-29(34(42)21-8-5-4-6-9-21)46-37(45)24-18-28(40-27-15-10-19(2)16-23(24)27)20-11-13-22(14-12-20)41-35(43)30-25-17-26(31(30)36(41)44)33(39)32(25)38/h4-6,8-16,18,25-26,29-33H,3,7,17H2,1-2H3.

What are the key properties of (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate?

(1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 744.48 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylpentan-2-yl) 2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 4092678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).