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

C41H32Cl2F3N3O7 — CID 6654607

About (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654607) has the molecular formula C41H32Cl2F3N3O7 and a molecular weight of 806.62 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654607
• Molecular Formula: C41H32Cl2F3N3O7
• Molecular Weight: 806.62 g/mol
• Exact Mass: 805.16
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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]3c2cc(OC(F)(F)F)ccc2O)cc1
• InChI: InChI=1S/C41H32Cl2F3N3O7/c1-55-24-10-7-22(8-11-24)40-30(37(52)49(39(40)54)47-32-15-9-23(42)17-31(32)43)19-28-26(35(40)29-18-25(12-16-33(29)50)56-41(44,45)46)13-14-27-34(28)38(53)48(36(27)51)20-21-5-3-2-4-6-21/h2-13,15-18,27-28,30,34-35,47,50H,14,19-20H2,1H3/t27-,28+,30-,34-,35+,40+/m0/s1
• InChIKey: YENSAVZSKMVNSZ-QHYWRYOZSA-N
• XLogP: 7.79
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.62
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654607) is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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]3c2cc(OC(F)(F)F)ccc2O)cc1.

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

The InChIKey is YENSAVZSKMVNSZ-QHYWRYOZSA-N. The full InChI is InChI=1S/C41H32Cl2F3N3O7/c1-55-24-10-7-22(8-11-24)40-30(37(52)49(39(40)54)47-32-15-9-23(42)17-31(32)43)19-28-26(35(40)29-18-25(12-16-33(29)50)56-41(44,45)46)13-14-27-34(28)38(53)48(36(27)51)20-21-5-3-2-4-6-21/h2-13,15-18,27-28,30,34-35,47,50H,14,19-20H2,1H3/t27-,28+,30-,34-,35+,40+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-8-(2,4-dichloroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 806.62 g/mol, XLogP of 7.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 6654607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).