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

C35H32N2O6 — CID 98106393

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 98106393) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 98106393
• Molecular Formula: C35H32N2O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.23
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
• SMILES: COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)nc3ccc(C)cc23)c1
• InChI: InChI=1S/C35H32N2O6/c1-20-7-13-26-28(16-20)34(40)37(33(26)39)24-11-9-22(10-12-24)31-18-29(27-15-21(2)8-14-30(27)36-31)35(41)43-19-32(38)23-5-4-6-25(17-23)42-3/h4-6,8-12,14-15,17-18,20,26,28H,7,13,16,19H2,1-3H3/t20-,26+,28-/m0/s1
• InChIKey: FWVAKWZDAJCFSB-GFNGZDJJSA-N
• XLogP: 6.18
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	6.18
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-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate (CID 98106393) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate.

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

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate is COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)nc3ccc(C)cc23)c1.

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

The InChIKey is FWVAKWZDAJCFSB-GFNGZDJJSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-20-7-13-26-28(16-20)34(40)37(33(26)39)24-11-9-22(10-12-24)31-18-29(27-15-21(2)8-14-30(27)36-31)35(41)43-19-32(38)23-5-4-6-25(17-23)42-3/h4-6,8-12,14-15,17-18,20,26,28H,7,13,16,19H2,1-3H3/t20-,26+,28-/m0/s1.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 98106393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).