9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol

C32H42N2O6 — CID 123752774

About 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol

9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol (PubChem CID 123752774) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol.

Molecular Properties

• Compound Name: 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol
• PubChem CID: 123752774
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol
• SMILES: C=CCOc1c(C)c(OCC=C)c(OCC=C)c2c1CC1c3c(cc(C)c(OC)c3O)CC(NC)CN1C2CO
• InChI: InChI=1S/C32H42N2O6/c1-8-11-38-30-20(5)31(39-12-9-2)32(40-13-10-3)27-23(30)16-24-26-21(14-19(4)29(37-7)28(26)36)15-22(33-6)17-34(24)25(27)18-35/h8-10,14,22,24-25,33,35-36H,1-3,11-13,15-18H2,4-7H3
• InChIKey: PSJSYARJWOVYLO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 92.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol?

The IUPAC name of 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol (CID 123752774) is 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol.

What is the SMILES notation for 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol?

The canonical SMILES for 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol is C=CCOc1c(C)c(OCC=C)c(OCC=C)c2c1CC1c3c(cc(C)c(OC)c3O)CC(NC)CN1C2CO.

What is the InChIKey of 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol?

The InChIKey is PSJSYARJWOVYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-8-11-38-30-20(5)31(39-12-9-2)32(40-13-10-3)27-23(30)16-24-26-21(14-19(4)29(37-7)28(26)36)15-22(33-6)17-34(24)25(27)18-35/h8-10,14,22,24-25,33,35-36H,1-3,11-13,15-18H2,4-7H3.

What are the key properties of 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol?

9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol has a molecular weight of 550.70 g/mol, XLogP of 4.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(hydroxymethyl)-2-methoxy-3,12-dimethyl-6-(methylamino)-10,11,13-tris(prop-2-enoxy)-5,6,7,9,14,14a-hexahydroisoquinolino[3,2-a][2]benzazepin-1-ol is sourced from PubChem (CID 123752774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).