(3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C38H31BrN2O7 — CID 6663029

About (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663029) has the molecular formula C38H31BrN2O7 and a molecular weight of 707.58 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663029
• Molecular Formula: C38H31BrN2O7
• Molecular Weight: 707.58 g/mol
• Exact Mass: 706.13
• IUPAC Name: (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O
• InChI: InChI=1S/C38H31BrN2O7/c1-47-31-16-20(17-32(48-2)36(31)44)8-13-25-24-14-15-26-34(27(24)18-28-33(25)30(42)19-29(39)35(28)43)38(46)41(37(26)45)23-11-9-22(10-12-23)40-21-6-4-3-5-7-21/h3-14,16-17,19,25-27,34,40,44H,15,18H2,1-2H3/t25-,26-,27+,34-/m0/s1
• InChIKey: GZBGDWILIPWEOE-ZUDLYUOYSA-N
• XLogP: 6.67
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.58
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663029) is (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C=C(Br)C3=O)cc(OC)c1O.

What is the InChIKey of (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is GZBGDWILIPWEOE-ZUDLYUOYSA-N. The full InChI is InChI=1S/C38H31BrN2O7/c1-47-31-16-20(17-32(48-2)36(31)44)8-13-25-24-14-15-26-34(27(24)18-28-33(25)30(42)19-29(39)35(28)43)38(46)41(37(26)45)23-11-9-22(10-12-23)40-21-6-4-3-5-7-21/h3-14,16-17,19,25-27,34,40,44H,15,18H2,1-2H3/t25-,26-,27+,34-/m0/s1.

What are the key properties of (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

(3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 707.58 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).