(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H39Cl2F3N4O7 — CID 6650586

About (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650586) has the molecular formula C42H39Cl2F3N4O7 and a molecular weight of 839.69 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650586
• Molecular Formula: C42H39Cl2F3N4O7
• Molecular Weight: 839.69 g/mol
• Exact Mass: 838.21
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]23c2ccc(Cl)cc2)cc(OC)c1O
• InChI: InChI=1S/C42H39Cl2F3N4O7/c1-57-32-16-21(17-33(58-2)35(32)52)8-15-29-26-13-14-27-34(39(55)50(37(27)53)25-6-4-3-5-7-25)28(26)19-30-38(54)51(40(56)41(29,30)22-9-11-24(43)12-10-22)49-36-31(44)18-23(20-48-36)42(45,46)47/h8-13,15-18,20,25,27-30,34,52H,3-7,14,19H2,1-2H3,(H,48,49)/t27-,28+,29-,30-,34-,41-/m0/s1
• InChIKey: YWBSHKXUEUSUQW-ZZKLTPKSSA-N
• XLogP: 7.99
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.69
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650586) is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@]23c2ccc(Cl)cc2)cc(OC)c1O.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is YWBSHKXUEUSUQW-ZZKLTPKSSA-N. The full InChI is InChI=1S/C42H39Cl2F3N4O7/c1-57-32-16-21(17-33(58-2)35(32)52)8-15-29-26-13-14-27-34(39(55)50(37(27)53)25-6-4-3-5-7-25)28(26)19-30-38(54)51(40(56)41(29,30)22-9-11-24(43)12-10-22)49-36-31(44)18-23(20-48-36)42(45,46)47/h8-13,15-18,20,25,27-30,34,52H,3-7,14,19H2,1-2H3,(H,48,49)/t27-,28+,29-,30-,34-,41-/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 839.69 g/mol, XLogP of 7.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).