6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H34N2O8 — CID 4049740

About 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4049740) has the molecular formula C35H34N2O8 and a molecular weight of 610.66 g/mol. Its IUPAC name is 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4049740
• Molecular Formula: C35H34N2O8
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.23
• IUPAC Name: 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-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(N6CCOCC6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c(OC)c1
• InChI: InChI=1S/C35H34N2O8/c1-18-14-26(38)30-25(33(18)40)17-24-22(31(30)32-27(39)15-21(43-2)16-28(32)44-3)8-9-23-29(24)35(42)37(34(23)41)20-6-4-19(5-7-20)36-10-12-45-13-11-36/h4-8,14-16,23-24,29,31,39H,9-13,17H2,1-3H3
• InChIKey: ZAOFXXXTHRYUTR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	3.88
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': '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 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4049740) is 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-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(N6CCOCC6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)c(OC)c1.

What is the InChIKey of 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is ZAOFXXXTHRYUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O8/c1-18-14-26(38)30-25(33(18)40)17-24-22(31(30)32-27(39)15-21(43-2)16-28(32)44-3)8-9-23-29(24)35(42)37(34(23)41)20-6-4-19(5-7-20)36-10-12-45-13-11-36/h4-8,14-16,23-24,29,31,39H,9-13,17H2,1-3H3.

What are the key properties of 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 610.66 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4049740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).