(1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C34H28Br2N2O5 — CID 4125143

About (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

(1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4125143) has the molecular formula C34H28Br2N2O5 and a molecular weight of 704.42 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4125143
• Molecular Formula: C34H28Br2N2O5
• Molecular Weight: 704.42 g/mol
• Exact Mass: 702.04
• IUPAC Name: (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2ccccc12)C(=O)c1ccccc1
• InChI: InChI=1S/C34H28Br2N2O5/c1-2-30(31(39)20-8-4-3-5-9-20)43-34(42)25-18-29(37-28-11-7-6-10-22(25)28)19-12-14-21(15-13-19)38-32(40)23-16-26(35)27(36)17-24(23)33(38)41/h3-15,18,23-24,26-27,30H,2,16-17H2,1H3
• InChIKey: OAMYKMSRKZYKDQ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.42
LogP ≤ 5	7.15
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-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4125143) is (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2ccccc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is OAMYKMSRKZYKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Br2N2O5/c1-2-30(31(39)20-8-4-3-5-9-20)43-34(42)25-18-29(37-28-11-7-6-10-22(25)28)19-12-14-21(15-13-19)38-32(40)23-16-26(35)27(36)17-24(23)33(38)41/h3-15,18,23-24,26-27,30H,2,16-17H2,1H3.

What are the key properties of (1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

(1-oxo-1-phenylbutan-2-yl) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 704.42 g/mol, XLogP of 7.15, 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) 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4125143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).