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

C40H35N3O6 — CID 4050372

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

2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4050372) has the molecular formula C40H35N3O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4050372
• Molecular Formula: C40H35N3O6
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.25
• IUPAC Name: 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2C(=O)N(c3ccccc3)C(=O)C21C
• InChI: InChI=1S/C40H35N3O6/c1-40-32(37(46)43(39(40)48)25-11-7-4-8-12-25)22-31-28(35(40)29-18-17-27(44)21-33(29)49-2)19-20-30-34(31)38(47)42(36(30)45)26-15-13-24(14-16-26)41-23-9-5-3-6-10-23/h3-19,21,30-32,34-35,41,44H,20,22H2,1-2H3
• InChIKey: ZBMRTUAUBRMJLE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4050372) is 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-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 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)ccc1C1C2=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C2CC2C(=O)N(c3ccccc3)C(=O)C21C.

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

The InChIKey is ZBMRTUAUBRMJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3O6/c1-40-32(37(46)43(39(40)48)25-11-7-4-8-12-25)22-31-28(35(40)29-18-17-27(44)21-33(29)49-2)19-20-30-34(31)38(47)42(36(30)45)26-15-13-24(14-16-26)41-23-9-5-3-6-10-23/h3-19,21,30-32,34-35,41,44H,20,22H2,1-2H3.

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

2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 653.74 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4050372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).