(1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C36H32N2O5 — CID 5199381

About (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

(1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5199381) has the molecular formula C36H32N2O5 and a molecular weight of 572.66 g/mol. Its IUPAC name is (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5199381
• Molecular Formula: C36H32N2O5
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.23
• IUPAC Name: (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc2c(C)cccc12)C(=O)c1ccccc1
• InChI: InChI=1S/C36H32N2O5/c1-3-10-31(33(39)24-12-5-4-6-13-24)43-36(42)29-21-30(37-32-22(2)11-9-16-26(29)32)23-17-19-25(20-18-23)38-34(40)27-14-7-8-15-28(27)35(38)41/h4-9,11-13,16-21,27-28,31H,3,10,14-15H2,1-2H3
• InChIKey: NKBMPDYFTLRRJU-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	6.87
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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5199381) is (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc2c(C)cccc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is NKBMPDYFTLRRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O5/c1-3-10-31(33(39)24-12-5-4-6-13-24)43-36(42)29-21-30(37-32-22(2)11-9-16-26(29)32)23-17-19-25(20-18-23)38-34(40)27-14-7-8-15-28(27)35(38)41/h4-9,11-13,16-21,27-28,31H,3,10,14-15H2,1-2H3.

What are the key properties of (1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

(1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 6.87, 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-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5199381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).