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

C41H43N3O5 — CID 6652752

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 6652752) has the molecular formula C41H43N3O5 and a molecular weight of 657.81 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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: (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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: 6652752
• Molecular Formula: C41H43N3O5
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.32
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(C6CCCCC6)C(=O)[C@@H]54)[C@H](c4cc(C)c(O)c(C)c4)[C@]3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C41H43N3O5/c1-23-14-16-28(17-15-23)42-44-38(47)33-22-32-30(18-19-31-34(32)39(48)43(37(31)46)29-12-8-5-9-13-29)35(26-20-24(2)36(45)25(3)21-26)41(33,40(44)49)27-10-6-4-7-11-27/h4,6-7,10-11,14-18,20-21,29,31-35,42,45H,5,8-9,12-13,19,22H2,1-3H3/t31-,32+,33-,34-,35-,41+/m0/s1
• InChIKey: XXNDGBNYXVZJND-GCUXRQHOSA-N
• XLogP: 6.64
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
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 (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6652752) is (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(C6CCCCC6)C(=O)[C@@H]54)[C@H](c4cc(C)c(O)c(C)c4)[C@]3(c3ccccc3)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 XXNDGBNYXVZJND-GCUXRQHOSA-N. The full InChI is InChI=1S/C41H43N3O5/c1-23-14-16-28(17-15-23)42-44-38(47)33-22-32-30(18-19-31-34(32)39(48)43(37(31)46)29-12-8-5-9-13-29)35(26-20-24(2)36(45)25(3)21-26)41(33,40(44)49)27-10-6-4-7-11-27/h4,6-7,10-11,14-18,20-21,29,31-35,42,45H,5,8-9,12-13,19,22H2,1-3H3/t31-,32+,33-,34-,35-,41+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 657.81 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-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 6652752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).