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

C35H27BrN2O5 — CID 6662193

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

(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6662193) has the molecular formula C35H27BrN2O5 and a molecular weight of 635.51 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6662193
• Molecular Formula: C35H27BrN2O5
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.11
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: Cc1cccc([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)c1O
• InChI: InChI=1S/C35H27BrN2O5/c1-18-6-5-9-23(32(18)40)29-22-14-15-24-30(25(22)16-26-31(29)28(39)17-27(36)33(26)41)35(43)38(34(24)42)21-12-10-20(11-13-21)37-19-7-3-2-4-8-19/h2-14,17,24-25,29-30,37,40H,15-16H2,1H3/t24-,25+,29+,30-/m0/s1
• InChIKey: HVYHIDPGXZEHFB-CYZBZIJESA-N
• XLogP: 6.41
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6662193) is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

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

The canonical SMILES for (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is Cc1cccc([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)c1O.

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

The InChIKey is HVYHIDPGXZEHFB-CYZBZIJESA-N. The full InChI is InChI=1S/C35H27BrN2O5/c1-18-6-5-9-23(32(18)40)29-22-14-15-24-30(25(22)16-26-31(29)28(39)17-27(36)33(26)41)35(43)38(34(24)42)21-12-10-20(11-13-21)37-19-7-3-2-4-8-19/h2-14,17,24-25,29-30,37,40H,15-16H2,1H3/t24-,25+,29+,30-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 635.51 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-9-bromo-6-(2-hydroxy-3-methylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6662193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).