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

C43H37Cl2N3O9 — CID 6655118

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655118) has the molecular formula C43H37Cl2N3O9 and a molecular weight of 810.69 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655118
• Molecular Formula: C43H37Cl2N3O9
• Molecular Weight: 810.69 g/mol
• Exact Mass: 809.19
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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(c5ccc(C(C)=O)cc5)C(=O)[C@@H]42)[C@@H]3c2c(OC)cc(O)cc2OC)cc1
• InChI: InChI=1S/C43H37Cl2N3O9/c1-21(49)22-5-10-25(11-6-22)47-39(51)29-15-14-28-30(36(29)41(47)53)20-31-40(52)48(46-33-16-9-24(44)17-32(33)45)42(54)43(31,23-7-12-27(55-2)13-8-23)38(28)37-34(56-3)18-26(50)19-35(37)57-4/h5-14,16-19,29-31,36,38,46,50H,15,20H2,1-4H3/t29-,30+,31-,36-,38+,43+/m0/s1
• InChIKey: NQWQULZWWDJMQU-GSZHJSTLSA-N
• XLogP: 7.12
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.69
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655118) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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(c5ccc(C(C)=O)cc5)C(=O)[C@@H]42)[C@@H]3c2c(OC)cc(O)cc2OC)cc1.

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

The InChIKey is NQWQULZWWDJMQU-GSZHJSTLSA-N. The full InChI is InChI=1S/C43H37Cl2N3O9/c1-21(49)22-5-10-25(11-6-22)47-39(51)29-15-14-28-30(36(29)41(47)53)20-31-40(52)48(46-33-16-9-24(44)17-32(33)45)42(54)43(31,23-7-12-27(55-2)13-8-23)38(28)37-34(56-3)18-26(50)19-35(37)57-4/h5-14,16-19,29-31,36,38,46,50H,15,20H2,1-4H3/t29-,30+,31-,36-,38+,43+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 810.69 g/mol, XLogP of 7.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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 6655118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).