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

C42H36N2O6 — CID 4656955

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

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (PubChem CID 4656955) has the molecular formula C42H36N2O6 and a molecular weight of 664.76 g/mol. Its IUPAC name is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-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-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• PubChem CID: 4656955
• Molecular Formula: C42H36N2O6
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.26
• IUPAC Name: [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)cc(C(=O)OC(C)C(=O)c3ccc(OCc4ccccc4)cc3)c2c1
• InChI: InChI=1S/C42H36N2O6/c1-25-12-21-36-34(22-25)35(42(48)50-27(3)39(45)30-15-19-32(20-16-30)49-24-28-9-5-4-6-10-28)23-37(43-36)29-13-17-31(18-14-29)44-40(46)33-11-7-8-26(2)38(33)41(44)47/h4-10,12-23,26-27,33,38H,11,24H2,1-3H3
• InChIKey: IMPNVNRLNPCIOJ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-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-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate (CID 4656955) is [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-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-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-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-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(N4C(=O)C5CC=CC(C)C5C4=O)cc3)cc(C(=O)OC(C)C(=O)c3ccc(OCc4ccccc4)cc3)c2c1.

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

The InChIKey is IMPNVNRLNPCIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O6/c1-25-12-21-36-34(22-25)35(42(48)50-27(3)39(45)30-15-19-32(20-16-30)49-24-28-9-5-4-6-10-28)23-37(43-36)29-13-17-31(18-14-29)44-40(46)33-11-7-8-26(2)38(33)41(44)47/h4-10,12-23,26-27,33,38H,11,24H2,1-3H3.

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

[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate has a molecular weight of 664.76 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 6-methyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4656955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).