(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H30Cl2F6N6O6 — CID 6637888

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6637888) has the molecular formula C36H30Cl2F6N6O6 and a molecular weight of 827.57 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6637888
• Molecular Formula: C36H30Cl2F6N6O6
• Molecular Weight: 827.57 g/mol
• Exact Mass: 826.15
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(N(C)c4nc(C(F)(F)F)ccc4Cl)C(=O)[C@@H]23)c1O
• InChI: InChI=1S/C36H30Cl2F6N6O6/c1-4-56-22-7-5-6-16(28(22)51)25-15-8-9-17-26(33(54)49(31(17)52)47(2)29-20(37)10-12-23(45-29)35(39,40)41)18(15)14-19-27(25)34(55)50(32(19)53)48(3)30-21(38)11-13-24(46-30)36(42,43)44/h5-8,10-13,17-19,25-27,51H,4,9,14H2,1-3H3/t17-,18+,19+,25+,26-,27+/m0/s1
• InChIKey: HRULDVDCJIDCMM-FUGOWISRSA-N
• XLogP: 6.66
• TPSA: 136.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.57
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
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)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6637888) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(N(C)c4nc(C(F)(F)F)ccc4Cl)C(=O)[C@@H]23)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is HRULDVDCJIDCMM-FUGOWISRSA-N. The full InChI is InChI=1S/C36H30Cl2F6N6O6/c1-4-56-22-7-5-6-16(28(22)51)25-15-8-9-17-26(33(54)49(31(17)52)47(2)29-20(37)10-12-23(45-29)35(39,40)41)18(15)14-19-27(25)34(55)50(32(19)53)48(3)30-21(38)11-13-24(46-30)36(42,43)44/h5-8,10-13,17-19,25-27,51H,4,9,14H2,1-3H3/t17-,18+,19+,25+,26-,27+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 827.57 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6637888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).