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

C33H25Br3N2O5 — CID 3488245

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

(1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 3488245) has the molecular formula C33H25Br3N2O5 and a molecular weight of 769.28 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-bromo-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-phenylpropan-2-yl) 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 3488245
• Molecular Formula: C33H25Br3N2O5
• Molecular Weight: 769.28 g/mol
• Exact Mass: 765.93
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C33H25Br3N2O5/c1-17(30(39)19-5-3-2-4-6-19)43-33(42)25-16-29(37-28-12-9-20(34)13-22(25)28)18-7-10-21(11-8-18)38-31(40)23-14-26(35)27(36)15-24(23)32(38)41/h2-13,16-17,23-24,26-27H,14-15H2,1H3
• InChIKey: SMSHEVMPSFQWTE-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.28
LogP ≤ 5	7.52
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-phenylpropan-2-yl) 6-bromo-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-phenylpropan-2-yl) 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 3488245) is (1-oxo-1-phenylpropan-2-yl) 6-bromo-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-phenylpropan-2-yl) 6-bromo-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-phenylpropan-2-yl) 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1.

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

The InChIKey is SMSHEVMPSFQWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25Br3N2O5/c1-17(30(39)19-5-3-2-4-6-19)43-33(42)25-16-29(37-28-12-9-20(34)13-22(25)28)18-7-10-21(11-8-18)38-31(40)23-14-26(35)27(36)15-24(23)32(38)41/h2-13,16-17,23-24,26-27H,14-15H2,1H3.

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

(1-oxo-1-phenylpropan-2-yl) 6-bromo-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 769.28 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylpropan-2-yl) 6-bromo-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 3488245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).