(1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

C34H30N2O5 — CID 5002694

About (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (PubChem CID 5002694) has the molecular formula C34H30N2O5 and a molecular weight of 546.62 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• PubChem CID: 5002694
• Molecular Formula: C34H30N2O5
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.22
• IUPAC Name: (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
• SMILES: Cc1cccc2c(C(=O)OC(C)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12
• InChI: InChI=1S/C34H30N2O5/c1-20-9-8-14-25-28(34(40)41-21(2)31(37)23-10-4-3-5-11-23)19-29(35-30(20)25)22-15-17-24(18-16-22)36-32(38)26-12-6-7-13-27(26)33(36)39/h3-5,8-11,14-19,21,26-27H,6-7,12-13H2,1-2H3
• InChIKey: NTNGEVGCBSQATK-UHFFFAOYSA-N
• XLogP: 6.32
• 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	6.32
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 (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate (CID 5002694) is (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate.

What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is Cc1cccc2c(C(=O)OC(C)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5CCCCC5C4=O)cc3)nc12.

What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

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

What are the key properties of (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate?

(1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 5002694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).