(1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

C36H31BrN2O5 — CID 4299018

About (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate

(1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4299018) has the molecular formula C36H31BrN2O5 and a molecular weight of 651.56 g/mol. Its IUPAC name is (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4299018
• Molecular Formula: C36H31BrN2O5
• Molecular Weight: 651.56 g/mol
• Exact Mass: 650.14
• IUPAC Name: (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CC(C)C4C3=O)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1
• InChI: InChI=1S/C36H31BrN2O5/c1-3-8-31(33(40)23-10-5-4-6-11-23)44-36(43)28-20-30(38-29-18-15-24(37)19-27(28)29)22-13-16-25(17-14-22)39-34(41)26-12-7-9-21(2)32(26)35(39)42/h4-7,9-11,13-21,26,31-32H,3,8,12H2,1-2H3
• InChIKey: UGXZBRIWEPIQAM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.56
LogP ≤ 5	7.57
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) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4299018) is (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CC(C)C4C3=O)cc2)nc2ccc(Br)cc12)C(=O)c1ccccc1.

What is the InChIKey of (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

The InChIKey is UGXZBRIWEPIQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BrN2O5/c1-3-8-31(33(40)23-10-5-4-6-11-23)44-36(43)28-20-30(38-29-18-15-24(37)19-27(28)29)22-13-16-25(17-14-22)39-34(41)26-12-7-9-21(2)32(26)35(39)42/h4-7,9-11,13-21,26,31-32H,3,8,12H2,1-2H3.

What are the key properties of (1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate?

(1-oxo-1-phenylpentan-2-yl) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 651.56 g/mol, XLogP of 7.57, 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) 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4299018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).