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

C37H32N2O5 — CID 4564884

About (1-oxo-1-phenylpentan-2-yl) 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-phenylpentan-2-yl) 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4564884) has the molecular formula C37H32N2O5 and a molecular weight of 584.67 g/mol. Its IUPAC name is (1-oxo-1-phenylpentan-2-yl) 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-phenylpentan-2-yl) 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4564884
• Molecular Formula: C37H32N2O5
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.23
• IUPAC Name: (1-oxo-1-phenylpentan-2-yl) 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(C)cccc12)C(=O)c1ccccc1
• InChI: InChI=1S/C37H32N2O5/c1-3-8-30(34(40)23-10-5-4-6-11-23)44-37(43)28-20-29(38-33-21(2)9-7-12-27(28)33)22-15-17-26(18-16-22)39-35(41)31-24-13-14-25(19-24)32(31)36(39)42/h4-7,9-18,20,24-25,30-32H,3,8,19H2,1-2H3
• InChIKey: IRPZWVOHXAEGBF-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	6.73
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-phenylpentan-2-yl) 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-phenylpentan-2-yl) 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4564884) is (1-oxo-1-phenylpentan-2-yl) 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-phenylpentan-2-yl) 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-phenylpentan-2-yl) 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate is CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)nc2c(C)cccc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylpentan-2-yl) 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 IRPZWVOHXAEGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O5/c1-3-8-30(34(40)23-10-5-4-6-11-23)44-37(43)28-20-29(38-33-21(2)9-7-12-27(28)33)22-15-17-26(18-16-22)39-35(41)31-24-13-14-25(19-24)32(31)36(39)42/h4-7,9-18,20,24-25,30-32H,3,8,19H2,1-2H3.

What are the key properties of (1-oxo-1-phenylpentan-2-yl) 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-phenylpentan-2-yl) 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 584.67 g/mol, XLogP of 6.73, 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-(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 4564884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).