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

C51H41Cl2F3N4O8 — CID 6650519

About (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650519) has the molecular formula C51H41Cl2F3N4O8 and a molecular weight of 965.81 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650519
• Molecular Formula: C51H41Cl2F3N4O8
• Molecular Weight: 965.81 g/mol
• Exact Mass: 964.23
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)[C@@]4(c4ccc(Cl)cc4)[C@H]5C=Cc4ccc(O)c(OC)c4)C3=O)cc2)c1
• InChI: InChI=1S/C51H41Cl2F3N4O8/c1-66-34-16-21-42(67-2)29(23-34)9-4-27-5-14-33(15-6-27)59-46(62)36-18-17-35-37(44(36)48(59)64)25-39-47(63)60(58-45-40(53)24-31(26-57-45)51(54,55)56)49(65)50(39,30-10-12-32(52)13-11-30)38(35)19-7-28-8-20-41(61)43(22-28)68-3/h4-17,19-24,26,36-39,44,61H,18,25H2,1-3H3,(H,57,58)/t36-,37+,38-,39-,44-,50-/m0/s1
• InChIKey: VXDUDWQPBRPXAG-SNDHAHCHSA-N
• XLogP: 10.04
• TPSA: 147.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.81
LogP ≤ 5	10.04
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'}, {'alert_name': 'stilbene', '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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650519) is (3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)[C@@]4(c4ccc(Cl)cc4)[C@H]5C=Cc4ccc(O)c(OC)c4)C3=O)cc2)c1.

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

The InChIKey is VXDUDWQPBRPXAG-SNDHAHCHSA-N. The full InChI is InChI=1S/C51H41Cl2F3N4O8/c1-66-34-16-21-42(67-2)29(23-34)9-4-27-5-14-33(15-6-27)59-46(62)36-18-17-35-37(44(36)48(59)64)25-39-47(63)60(58-45-40(53)24-31(26-57-45)51(54,55)56)49(65)50(39,30-10-12-32(52)13-11-30)38(35)19-7-28-8-20-41(61)43(22-28)68-3/h4-17,19-24,26,36-39,44,61H,18,25H2,1-3H3,(H,57,58)/t36-,37+,38-,39-,44-,50-/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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 965.81 g/mol, XLogP of 10.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).