2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C37H38N2O6 — CID 5046011

About 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5046011) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5046011
• Molecular Formula: C37H38N2O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.27
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O
• InChI: InChI=1S/C37H38N2O6/c1-3-45-31-18-23(9-12-29(31)40)32-25-10-11-26-33(27(25)19-28-30(41)17-21(2)35(42)34(28)32)37(44)39(36(26)43)24-13-15-38(16-14-24)20-22-7-5-4-6-8-22/h4-10,12,17-18,24,26-27,32-33,40H,3,11,13-16,19-20H2,1-2H3
• InChIKey: UZSQHWKPROQKNL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5046011) is 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-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-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O.

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

The InChIKey is UZSQHWKPROQKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-3-45-31-18-23(9-12-29(31)40)32-25-10-11-26-33(27(25)19-28-30(41)17-21(2)35(42)34(28)32)37(44)39(36(26)43)24-13-15-38(16-14-24)20-22-7-5-4-6-8-22/h4-10,12,17-18,24,26-27,32-33,40H,3,11,13-16,19-20H2,1-2H3.

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

2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 606.72 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5046011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).