6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H26Cl3F3N4O6 — CID 5159825

About 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5159825) has the molecular formula C31H26Cl3F3N4O6 and a molecular weight of 713.92 g/mol. Its IUPAC name is 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5159825
• Molecular Formula: C31H26Cl3F3N4O6
• Molecular Weight: 713.92 g/mol
• Exact Mass: 712.09
• IUPAC Name: 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=CC2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O
• InChI: InChI=1S/C31H26Cl3F3N4O6/c1-39-27(45)29(33)13-17-15(18(30(29,34)28(39)46)8-4-14-5-10-20(42)21(12-14)47-3)6-7-16-23(17)26(44)41(25(16)43)40(2)24-19(32)9-11-22(38-24)31(35,36)37/h4-6,8-12,16-18,23,42H,7,13H2,1-3H3
• InChIKey: HRHPRNXJFRTPFH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5159825) is 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3(Cl)C(=O)N(C)C(=O)C23Cl)ccc1O.

What is the InChIKey of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is HRHPRNXJFRTPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl3F3N4O6/c1-39-27(45)29(33)13-17-15(18(30(29,34)28(39)46)8-4-14-5-10-20(42)21(12-14)47-3)6-7-16-23(17)26(44)41(25(16)43)40(2)24-19(32)9-11-22(38-24)31(35,36)37/h4-6,8-12,16-18,23,42H,7,13H2,1-3H3.

What are the key properties of 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 713.92 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5159825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).