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

C38H25Cl3F3N5O7 — CID 6649612

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

(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649612) has the molecular formula C38H25Cl3F3N5O7 and a molecular weight of 827.00 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649612
• Molecular Formula: C38H25Cl3F3N5O7
• Molecular Weight: 827.00 g/mol
• Exact Mass: 825.08
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]43)[C@H](c3ccc(O)cc3Cl)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C38H25Cl3F3N5O7/c39-19-3-1-17(2-4-19)37-27(34(52)48(36(37)54)46-32-29(41)13-18(16-45-32)38(42,43)44)15-26-23(31(37)24-10-9-22(50)14-28(24)40)11-12-25-30(26)35(53)47(33(25)51)20-5-7-21(8-6-20)49(55)56/h1-11,13-14,16,25-27,30-31,50H,12,15H2,(H,45,46)/t25-,26+,27-,30-,31+,37+/m0/s1
• InChIKey: XSSMFUBWDVPJFB-KQFSPXFDSA-N
• XLogP: 7.86
• TPSA: 163.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649612) is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-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)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]43)[C@H](c3ccc(O)cc3Cl)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.

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

The InChIKey is XSSMFUBWDVPJFB-KQFSPXFDSA-N. The full InChI is InChI=1S/C38H25Cl3F3N5O7/c39-19-3-1-17(2-4-19)37-27(34(52)48(36(37)54)46-32-29(41)13-18(16-45-32)38(42,43)44)15-26-23(31(37)24-10-9-22(50)14-28(24)40)11-12-25-30(26)35(53)47(33(25)51)20-5-7-21(8-6-20)49(55)56/h1-11,13-14,16,25-27,30-31,50H,12,15H2,(H,45,46)/t25-,26+,27-,30-,31+,37+/m0/s1.

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

(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 827.00 g/mol, XLogP of 7.86, 6 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)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).