[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C35H29Br3N2O6 — CID 4178210

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4178210) has the molecular formula C35H29Br3N2O6 and a molecular weight of 813.34 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4178210
• Molecular Formula: C35H29Br3N2O6
• Molecular Weight: 813.34 g/mol
• Exact Mass: 809.96
• IUPAC Name: [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1
• InChI: InChI=1S/C35H29Br3N2O6/c1-17-12-21(36)13-24-27(35(44)46-18(2)32(41)20-6-10-23(45-3)11-7-20)16-30(39-31(17)24)19-4-8-22(9-5-19)40-33(42)25-14-28(37)29(38)15-26(25)34(40)43/h4-13,16,18,25-26,28-29H,14-15H2,1-3H3
• InChIKey: JBIROKJZOJVTCK-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.34
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4178210) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is COc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CC(Br)C(Br)CC5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1.

What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The InChIKey is JBIROKJZOJVTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Br3N2O6/c1-17-12-21(36)13-24-27(35(44)46-18(2)32(41)20-6-10-23(45-3)11-7-20)16-30(39-31(17)24)19-4-8-22(9-5-19)40-33(42)25-14-28(37)29(38)15-26(25)34(40)43/h4-13,16,18,25-26,28-29H,14-15H2,1-3H3.

What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 813.34 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4178210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).