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

C35H28N2O5 — CID 6663903

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

(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6663903) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-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)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 6663903
• Molecular Formula: C35H28N2O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.20
• IUPAC Name: (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O
• InChI: InChI=1S/C35H28N2O5/c1-19-16-29(39)32-28(33(19)40)18-27-25(30(32)20-6-5-9-24(38)17-20)14-15-26-31(27)35(42)37(34(26)41)23-12-10-22(11-13-23)36-21-7-3-2-4-8-21/h2-14,16-17,26-27,30-31,36,38H,15,18H2,1H3/t26-,27+,30-,31-/m0/s1
• InChIKey: UHYUZVHPDGFRTC-JHYZPVKISA-N
• XLogP: 5.77
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.77
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': '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)-6-(3-hydroxyphenyl)-9-methyl-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)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6663903) is (3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-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)-6-(3-hydroxyphenyl)-9-methyl-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)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)[C@@H]43)[C@@H]2c2cccc(O)c2)C1=O.

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

The InChIKey is UHYUZVHPDGFRTC-JHYZPVKISA-N. The full InChI is InChI=1S/C35H28N2O5/c1-19-16-29(39)32-28(33(19)40)18-27-25(30(32)20-6-5-9-24(38)17-20)14-15-26-31(27)35(42)37(34(26)41)23-12-10-22(11-13-23)36-21-7-3-2-4-8-21/h2-14,16-17,26-27,30-31,36,38H,15,18H2,1H3/t26-,27+,30-,31-/m0/s1.

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

(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 556.62 g/mol, XLogP of 5.77, 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)-6-(3-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6663903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).