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

C40H39Cl2N3O6 — CID 6654576

About (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-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-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654576) has the molecular formula C40H39Cl2N3O6 and a molecular weight of 728.67 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-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-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654576
• Molecular Formula: C40H39Cl2N3O6
• Molecular Weight: 728.67 g/mol
• Exact Mass: 727.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]42)[C@@H]3c2cccc(C)c2O)cc1
• InChI: InChI=1S/C40H39Cl2N3O6/c1-21-7-6-10-28(35(21)46)34-26-16-17-27-33(38(49)44(36(27)47)24-8-4-3-5-9-24)29(26)20-30-37(48)45(43-32-18-13-23(41)19-31(32)42)39(50)40(30,34)22-11-14-25(51-2)15-12-22/h6-7,10-16,18-19,24,27,29-30,33-34,43,46H,3-5,8-9,17,20H2,1-2H3/t27-,29+,30-,33-,34+,40+/m0/s1
• InChIKey: RYNIFUNDGDYXEI-UYCHTGRESA-N
• XLogP: 7.33
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.67
LogP ≤ 5	7.33
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 (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-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-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654576) is (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-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-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-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-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]42)[C@@H]3c2cccc(C)c2O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is RYNIFUNDGDYXEI-UYCHTGRESA-N. The full InChI is InChI=1S/C40H39Cl2N3O6/c1-21-7-6-10-28(35(21)46)34-26-16-17-27-33(38(49)44(36(27)47)24-8-4-3-5-9-24)29(26)20-30-37(48)45(43-32-18-13-23(41)19-31(32)42)39(50)40(30,34)22-11-14-25(51-2)15-12-22/h6-7,10-16,18-19,24,27,29-30,33-34,43,46H,3-5,8-9,17,20H2,1-2H3/t27-,29+,30-,33-,34+,40+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-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-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 728.67 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).