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

C42H32Cl3F3N4O5 — CID 6649067

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649067) has the molecular formula C42H32Cl3F3N4O5 and a molecular weight of 836.09 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649067
• Molecular Formula: C42H32Cl3F3N4O5
• Molecular Weight: 836.09 g/mol
• Exact Mass: 834.14
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)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)c1O
• InChI: InChI=1S/C42H32Cl3F3N4O5/c1-3-5-21-6-4-7-28(35(21)53)34-26-14-15-27-33(39(56)51(37(27)54)25-13-8-20(2)31(44)17-25)29(26)18-30-38(55)52(40(57)41(30,34)22-9-11-24(43)12-10-22)50-36-32(45)16-23(19-49-36)42(46,47)48/h3-4,6-14,16-17,19,27,29-30,33-34,53H,1,5,15,18H2,2H3,(H,49,50)/t27-,29+,30-,33-,34+,41+/m0/s1
• InChIKey: SQMODXXQVFVVOQ-GUBOZVDESA-N
• XLogP: 8.99
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.09
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649067) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C)c(Cl)c5)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)c1O.

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

The InChIKey is SQMODXXQVFVVOQ-GUBOZVDESA-N. The full InChI is InChI=1S/C42H32Cl3F3N4O5/c1-3-5-21-6-4-7-28(35(21)53)34-26-14-15-27-33(39(56)51(37(27)54)25-13-8-20(2)31(44)17-25)29(26)18-30-38(55)52(40(57)41(30,34)22-9-11-24(43)12-10-22)50-36-32(45)16-23(19-49-36)42(46,47)48/h3-4,6-14,16-17,19,27,29-30,33-34,53H,1,5,15,18H2,2H3,(H,49,50)/t27-,29+,30-,33-,34+,41+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-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-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 836.09 g/mol, XLogP of 8.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2-hydroxy-3-prop-2-enylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).