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

C41H33Cl3F3N5O7 — CID 6655316

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6655316) has the molecular formula C41H33Cl3F3N5O7 and a molecular weight of 871.10 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6655316
• Molecular Formula: C41H33Cl3F3N5O7
• Molecular Weight: 871.10 g/mol
• Exact Mass: 869.14
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c(OC)c2)cc1
• InChI: InChI=1S/C41H33Cl3F3N5O7/c1-50(35-27(43)12-15-32(48-35)41(45,46)47)52-36(54)24-11-10-23-25(33(24)38(52)56)18-26-37(55)51(49-29-13-7-21(42)17-28(29)44)39(57)40(26,20-5-8-22(58-2)9-6-20)34(23)19-4-14-30(53)31(16-19)59-3/h4-10,12-17,24-26,33-34,49,53H,11,18H2,1-3H3/t24-,25+,26-,33-,34-,40+/m0/s1
• InChIKey: ZTYSAAYQYNZLCF-MHRIBXDASA-N
• XLogP: 7.82
• TPSA: 141.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.10
LogP ≤ 5	7.82
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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6655316) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c(OC)c2)cc1.

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

The InChIKey is ZTYSAAYQYNZLCF-MHRIBXDASA-N. The full InChI is InChI=1S/C41H33Cl3F3N5O7/c1-50(35-27(43)12-15-32(48-35)41(45,46)47)52-36(54)24-11-10-23-25(33(24)38(52)56)18-26-37(55)51(49-29-13-7-21(42)17-28(29)44)39(57)40(26,20-5-8-22(58-2)9-6-20)34(23)19-4-14-30(53)31(16-19)59-3/h4-10,12-17,24-26,33-34,49,53H,11,18H2,1-3H3/t24-,25+,26-,33-,34-,40+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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 871.10 g/mol, XLogP of 7.82, 8 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-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methoxyphenyl)-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 6655316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).