6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H31N3O5 — CID 5099527

About 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5099527) has the molecular formula C34H31N3O5 and a molecular weight of 561.64 g/mol. Its IUPAC name is 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5099527
• Molecular Formula: C34H31N3O5
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.23
• IUPAC Name: 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)NC(=O)C54)C(c4cccc(C)c4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C34H31N3O5/c1-18-11-13-21(14-12-18)36-37-32(41)26-17-25-22(15-16-23-27(25)31(40)35-30(23)39)28(24-10-6-7-19(2)29(24)38)34(26,33(37)42)20-8-4-3-5-9-20/h3-15,23,25-28,36,38H,16-17H2,1-2H3,(H,35,39,40)
• InChIKey: MXYLSFLJBXFUAA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5099527) is 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)NC(=O)C54)C(c4cccc(C)c4O)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is MXYLSFLJBXFUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O5/c1-18-11-13-21(14-12-18)36-37-32(41)26-17-25-22(15-16-23-27(25)31(40)35-30(23)39)28(24-10-6-7-19(2)29(24)38)34(26,33(37)42)20-8-4-3-5-9-20/h3-15,23,25-28,36,38H,16-17H2,1-2H3,(H,35,39,40).

What are the key properties of 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 561.64 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5099527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).