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

C35H31BrN2O5 — CID 4524584

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

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 4524584) has the molecular formula C35H31BrN2O5 and a molecular weight of 639.55 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 4524584
• Molecular Formula: C35H31BrN2O5
• Molecular Weight: 639.55 g/mol
• Exact Mass: 638.14
• IUPAC Name: [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1
• InChI: InChI=1S/C35H31BrN2O5/c1-19-8-10-23(11-9-19)32(39)21(3)43-35(42)29-18-30(37-31-20(2)16-24(36)17-28(29)31)22-12-14-25(15-13-22)38-33(40)26-6-4-5-7-27(26)34(38)41/h8-18,21,26-27H,4-7H2,1-3H3
• InChIKey: JFCQVKSZANBGQX-UHFFFAOYSA-N
• XLogP: 7.39
• 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	639.55
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 4524584) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(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-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc3c(C)cc(Br)cc23)cc1.

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

The InChIKey is JFCQVKSZANBGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrN2O5/c1-19-8-10-23(11-9-19)32(39)21(3)43-35(42)29-18-30(37-31-20(2)16-24(36)17-28(29)31)22-12-14-25(15-13-22)38-33(40)26-6-4-5-7-27(26)34(38)41/h8-18,21,26-27H,4-7H2,1-3H3.

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

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 639.55 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4524584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).