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

C34H30N2O5 — CID 98106419

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

phenacyl 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 98106419) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is phenacyl 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: phenacyl 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: 98106419
• Molecular Formula: C34H30N2O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.22
• IUPAC Name: phenacyl 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: Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1
• InChI: InChI=1S/C34H30N2O5/c1-20-8-14-25-27(17-20)33(39)36(32(25)38)24-12-10-22(11-13-24)30-18-28(26-16-21(2)9-15-29(26)35-30)34(40)41-19-31(37)23-6-4-3-5-7-23/h3-7,9-13,15-16,18,20,25,27H,8,14,17,19H2,1-2H3/t20-,25+,27-/m0/s1
• InChIKey: GOFAOHCTQWOIHM-FESMNKHTSA-N
• XLogP: 6.18
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	6.18
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 phenacyl 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 phenacyl 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 98106419) is phenacyl 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 phenacyl 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 phenacyl 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 Cc1ccc2nc(-c3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1.

What is the InChIKey of phenacyl 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 GOFAOHCTQWOIHM-FESMNKHTSA-N. The full InChI is InChI=1S/C34H30N2O5/c1-20-8-14-25-27(17-20)33(39)36(32(25)38)24-12-10-22(11-13-24)30-18-28(26-16-21(2)9-15-29(26)35-30)34(40)41-19-31(37)23-6-4-3-5-7-23/h3-7,9-13,15-16,18,20,25,27H,8,14,17,19H2,1-2H3/t20-,25+,27-/m0/s1.

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

phenacyl 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 546.62 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl 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 98106419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).