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

C40H41N3O6 — CID 5072433

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

2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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 5072433) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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: 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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: 5072433
• Molecular Formula: C40H41N3O6
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.30
• IUPAC Name: 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C40H41N3O6/c1-23-13-16-26(17-14-23)41-43-37(46)31-22-30-28(18-19-29-34(30)38(47)42(36(29)45)27-11-7-4-8-12-27)35(24-15-20-32(44)33(21-24)49-2)40(31,39(43)48)25-9-5-3-6-10-25/h3,5-6,9-10,13-18,20-21,27,29-31,34-35,41,44H,4,7-8,11-12,19,22H2,1-2H3
• InChIKey: YJHOAVHKBLEGLK-UHFFFAOYSA-N
• XLogP: 6.03
• 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	659.78
LogP ≤ 5	6.03
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-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5072433) is 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(C5CCCCC5)C(=O)C4C3CC3C(=O)N(Nc4ccc(C)cc4)C(=O)C32c2ccccc2)ccc1O.

What is the InChIKey of 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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 YJHOAVHKBLEGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O6/c1-23-13-16-26(17-14-23)41-43-37(46)31-22-30-28(18-19-29-34(30)38(47)42(36(29)45)27-11-7-4-8-12-27)35(24-15-20-32(44)33(21-24)49-2)40(31,39(43)48)25-9-5-3-6-10-25/h3,5-6,9-10,13-18,20-21,27,29-31,34-35,41,44H,4,7-8,11-12,19,22H2,1-2H3.

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

2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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 659.78 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-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 5072433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).