(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C51H44BrClN4O8S — CID 6656827

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6656827) has the molecular formula C51H44BrClN4O8S and a molecular weight of 988.36 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-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)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6656827
• Molecular Formula: C51H44BrClN4O8S
• Molecular Weight: 988.36 g/mol
• Exact Mass: 986.18
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)[C@@]4(C)[C@H]5c4cc(Br)cc(OC)c4O)C3=O)cc2)c1
• InChI: InChI=1S/C51H44BrClN4O8S/c1-25-34-22-29(53)11-18-41(34)66-46(25)38-24-42(55(3)54-38)57-48(60)37-23-35-32(44(51(37,2)50(57)62)36-20-28(52)21-40(65-6)45(36)58)15-16-33-43(35)49(61)56(47(33)59)30-12-8-26(9-13-30)7-10-27-19-31(63-4)14-17-39(27)64-5/h7-15,17-22,24,33,35,37,43-44,58H,16,23H2,1-6H3/t33-,35+,37-,43-,44+,51+/m0/s1
• InChIKey: AIURNGCIKWSMMK-KQLZDUQESA-N
• XLogP: 10.36
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.36
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-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)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656827) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-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)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-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)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)[C@H]4[C@H](CC=C5[C@H]4C[C@H]4C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)[C@@]4(C)[C@H]5c4cc(Br)cc(OC)c4O)C3=O)cc2)c1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AIURNGCIKWSMMK-KQLZDUQESA-N. The full InChI is InChI=1S/C51H44BrClN4O8S/c1-25-34-22-29(53)11-18-41(34)66-46(25)38-24-42(55(3)54-38)57-48(60)37-23-35-32(44(51(37,2)50(57)62)36-20-28(52)21-40(65-6)45(36)58)15-16-33-43(35)49(61)56(47(33)59)30-12-8-26(9-13-30)7-10-27-19-31(63-4)14-17-39(27)64-5/h7-15,17-22,24,33,35,37,43-44,58H,16,23H2,1-6H3/t33-,35+,37-,43-,44+,51+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 988.36 g/mol, XLogP of 10.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6656827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).