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

C41H35Cl2N3O6 — CID 6654949

About (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-(4-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-benzyl-8-(2,4-dichloroanilino)-6-(4-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 6654949) has the molecular formula C41H35Cl2N3O6 and a molecular weight of 736.65 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-(4-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-benzyl-8-(2,4-dichloroanilino)-6-(4-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: 6654949
• Molecular Formula: C41H35Cl2N3O6
• Molecular Weight: 736.65 g/mol
• Exact Mass: 735.19
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-(4-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(Cc5ccccc5)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c(C)c2)cc1
• InChI: InChI=1S/C41H35Cl2N3O6/c1-22-18-24(8-17-34(22)47)36-28-14-15-29-35(39(50)45(37(29)48)21-23-6-4-3-5-7-23)30(28)20-31-38(49)46(44-33-16-11-26(42)19-32(33)43)40(51)41(31,36)25-9-12-27(52-2)13-10-25/h3-14,16-19,29-31,35-36,44,47H,15,20-21H2,1-2H3/t29-,30+,31-,35-,36-,41+/m0/s1
• InChIKey: UMYCHMTYUOYLCM-VAJYVMDZSA-N
• XLogP: 7.20
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.65
LogP ≤ 5	7.20
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-benzyl-8-(2,4-dichloroanilino)-6-(4-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-benzyl-8-(2,4-dichloroanilino)-6-(4-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 6654949) is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-(4-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-benzyl-8-(2,4-dichloroanilino)-6-(4-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-benzyl-8-(2,4-dichloroanilino)-6-(4-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(Cc5ccccc5)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c(C)c2)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-(4-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 UMYCHMTYUOYLCM-VAJYVMDZSA-N. The full InChI is InChI=1S/C41H35Cl2N3O6/c1-22-18-24(8-17-34(22)47)36-28-14-15-29-35(39(50)45(37(29)48)21-23-6-4-3-5-7-23)30(28)20-31-38(49)46(44-33-16-11-26(42)19-32(33)43)40(51)41(31,36)25-9-12-27(52-2)13-10-25/h3-14,16-19,29-31,35-36,44,47H,15,20-21H2,1-2H3/t29-,30+,31-,35-,36-,41+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-(4-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-benzyl-8-(2,4-dichloroanilino)-6-(4-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 736.65 g/mol, XLogP of 7.20, 7 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-benzyl-8-(2,4-dichloroanilino)-6-(4-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 6654949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).