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

C34H30N2O6 — CID 19646750

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

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 19646750) has the molecular formula C34H30N2O6 and a molecular weight of 562.62 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 19646750
• Molecular Formula: C34H30N2O6
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.21
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc3ccc(C)cc23)cc1
• InChI: InChI=1S/C34H30N2O6/c1-20-7-16-29-27(17-20)28(34(40)42-19-31(37)22-10-14-24(41-2)15-11-22)18-30(35-29)21-8-12-23(13-9-21)36-32(38)25-5-3-4-6-26(25)33(36)39/h7-18,25-26H,3-6,19H2,1-2H3
• InChIKey: GMCNEASLLWPNHT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 19646750) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate.

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

The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc3ccc(C)cc23)cc1.

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

The InChIKey is GMCNEASLLWPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6/c1-20-7-16-29-27(17-20)28(34(40)42-19-31(37)22-10-14-24(41-2)15-11-22)18-30(35-29)21-8-12-23(13-9-21)36-32(38)25-5-3-4-6-26(25)33(36)39/h7-18,25-26H,3-6,19H2,1-2H3.

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

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 19646750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).