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

C42H38BrN5O6 — CID 6656765

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-8-phenyl-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6656765) has the molecular formula C42H38BrN5O6 and a molecular weight of 788.70 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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: (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6656765
• Molecular Formula: C42H38BrN5O6
• Molecular Weight: 788.70 g/mol
• Exact Mass: 787.20
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O
• InChI: InChI=1S/C42H38BrN5O6/c1-42-33(39(51)48(41(42)53)27-8-6-5-7-9-27)22-31-29(36(42)32-20-23(43)21-34(54-4)37(32)49)18-19-30-35(31)40(52)47(38(30)50)28-16-12-25(13-17-28)45-44-24-10-14-26(15-11-24)46(2)3/h5-18,20-21,30-31,33,35-36,49H,19,22H2,1-4H3/b45-44+/t30-,31+,33-,35-,36+,42+/m0/s1
• InChIKey: FEIYGUCTGYIYQS-AGVAJXTHSA-N
• XLogP: 8.08
• TPSA: 132.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.70
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656765) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(/N=N/c6ccc(N(C)C)cc6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 FEIYGUCTGYIYQS-AGVAJXTHSA-N. The full InChI is InChI=1S/C42H38BrN5O6/c1-42-33(39(51)48(41(42)53)27-8-6-5-7-9-27)22-31-29(36(42)32-20-23(43)21-34(54-4)37(32)49)18-19-30-35(31)40(52)47(38(30)50)28-16-12-25(13-17-28)45-44-24-10-14-26(15-11-24)46(2)3/h5-18,20-21,30-31,33,35-36,49H,19,22H2,1-4H3/b45-44+/t30-,31+,33-,35-,36+,42+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6a-methyl-8-phenyl-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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 788.70 g/mol, XLogP of 8.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-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 6656765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).