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

C41H34Cl3N3O7 — CID 6655177

About (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655177) has the molecular formula C41H34Cl3N3O7 and a molecular weight of 787.10 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655177
• Molecular Formula: C41H34Cl3N3O7
• Molecular Weight: 787.10 g/mol
• Exact Mass: 785.15
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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(Cl)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C41H34Cl3N3O7/c1-53-25-11-8-23(9-12-25)41-29(38(50)47(40(41)52)45-32-15-10-24(42)18-30(32)43)19-28-26(35(41)22-16-31(44)36(48)33(17-22)54-2)13-14-27-34(28)39(51)46(37(27)49)20-21-6-4-3-5-7-21/h3-13,15-18,27-29,34-35,45,48H,14,19-20H2,1-2H3/t27-,28+,29-,34-,35-,41+/m0/s1
• InChIKey: XYEPXNZIBHDMRS-FCEMZPDOSA-N
• XLogP: 7.55
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.10
LogP ≤ 5	7.55
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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655177) is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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(Cl)c(O)c(OC)c2)cc1.

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

The InChIKey is XYEPXNZIBHDMRS-FCEMZPDOSA-N. The full InChI is InChI=1S/C41H34Cl3N3O7/c1-53-25-11-8-23(9-12-25)41-29(38(50)47(40(41)52)45-32-15-10-24(42)18-30(32)43)19-28-26(35(41)22-16-31(44)36(48)33(17-22)54-2)13-14-27-34(28)39(51)46(37(27)49)20-21-6-4-3-5-7-21/h3-13,15-18,27-29,34-35,45,48H,14,19-20H2,1-2H3/t27-,28+,29-,34-,35-,41+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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 787.10 g/mol, XLogP of 7.55, 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-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-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 6655177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).