2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C37H32N2O7 — CID 3336630

About 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3336630) has the molecular formula C37H32N2O7 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 3336630
• Molecular Formula: C37H32N2O7
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.22
• IUPAC Name: 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1
• InChI: InChI=1S/C37H32N2O7/c1-19-15-28(40)27-18-26-24(32(33(27)35(19)42)34-29(41)16-23(45-2)17-30(34)46-3)13-14-25-31(26)37(44)39(36(25)43)22-11-9-21(10-12-22)38-20-7-5-4-6-8-20/h4-13,15-17,25-26,31-32,38,41H,14,18H2,1-3H3
• InChIKey: APKFDUQAZZZCMA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	5.79
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': '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 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3336630) is 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1cc(O)c(C2C3=CCC4C(=O)N(c5ccc(Nc6ccccc6)cc5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1.

What is the InChIKey of 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is APKFDUQAZZZCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O7/c1-19-15-28(40)27-18-26-24(32(33(27)35(19)42)34-29(41)16-23(45-2)17-30(34)46-3)13-14-25-31(26)37(44)39(36(25)43)22-11-9-21(10-12-22)38-20-7-5-4-6-8-20/h4-13,15-17,25-26,31-32,38,41H,14,18H2,1-3H3.

What are the key properties of 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 616.67 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 3336630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).