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

C36H34N2O5 — CID 98106322

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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 98106322) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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: [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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: 98106322
• Molecular Formula: C36H34N2O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.25
• IUPAC Name: [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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: Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)nc3ccc(C)cc23)cc1
• InChI: InChI=1S/C36H34N2O5/c1-20-5-9-25(10-6-20)33(39)23(4)43-36(42)30-19-32(37-31-16-8-22(3)17-28(30)31)24-11-13-26(14-12-24)38-34(40)27-15-7-21(2)18-29(27)35(38)41/h5-6,8-14,16-17,19,21,23,27,29H,7,15,18H2,1-4H3/t21-,23-,27+,29-/m0/s1
• InChIKey: QMKZBEMPECHPAW-CDFDWXAHSA-N
• XLogP: 6.87
• 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	574.68
LogP ≤ 5	6.87
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 [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 98106322) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)nc3ccc(C)cc23)cc1.

What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 QMKZBEMPECHPAW-CDFDWXAHSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-20-5-9-25(10-6-20)33(39)23(4)43-36(42)30-19-32(37-31-16-8-22(3)17-28(30)31)24-11-13-26(14-12-24)38-34(40)27-15-7-21(2)18-29(27)35(38)41/h5-6,8-14,16-17,19,21,23,27,29H,7,15,18H2,1-4H3/t21-,23-,27+,29-/m0/s1.

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

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 574.68 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 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 98106322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).