6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H29BrClF3N4O6 — CID 3558286

About 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3558286) has the molecular formula C35H29BrClF3N4O6 and a molecular weight of 773.99 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3558286
• Molecular Formula: C35H29BrClF3N4O6
• Molecular Weight: 773.99 g/mol
• Exact Mass: 772.09
• IUPAC Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C35H29BrClF3N4O6/c1-34-22(31(47)43(33(34)49)17-7-5-4-6-8-17)15-20-18(27(34)21-13-16(36)14-24(50-3)28(21)45)9-10-19-26(20)32(48)44(30(19)46)42(2)29-23(37)11-12-25(41-29)35(38,39)40/h4-9,11-14,19-20,22,26-27,45H,10,15H2,1-3H3
• InChIKey: TWRFRDCPALVTKB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.99
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3558286) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

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

The InChIKey is TWRFRDCPALVTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrClF3N4O6/c1-34-22(31(47)43(33(34)49)17-7-5-4-6-8-17)15-20-18(27(34)21-13-16(36)14-24(50-3)28(21)45)9-10-19-26(20)32(48)44(30(19)46)42(2)29-23(37)11-12-25(41-29)35(38,39)40/h4-9,11-14,19-20,22,26-27,45H,10,15H2,1-3H3.

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

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 773.99 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3558286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).