1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone

C31H36N3O3+ — CID 22965909

About 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone

1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone (PubChem CID 22965909) has the molecular formula C31H36N3O3+ and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone
• PubChem CID: 22965909
• Molecular Formula: C31H36N3O3+
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.28
• IUPAC Name: 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone
• SMILES: COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+](O)cc3)CC1)c1ncc(C3CC3)cc1CC2
• InChI: InChI=1S/C31H36N3O3/c1-20-15-24-5-6-25-18-26(22-3-4-22)19-32-31(25)30(29(24)27(16-20)37-2)23-9-11-33(12-10-23)28(35)17-21-7-13-34(36)14-8-21/h7-8,13-16,18-19,22-23,30,36H,3-6,9-12,17H2,1-2H3/q+1
• InChIKey: MNLAUPFOIAAVBJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 66.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone?

The IUPAC name of 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone (CID 22965909) is 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone.

What is the SMILES notation for 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone?

The canonical SMILES for 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone is COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+](O)cc3)CC1)c1ncc(C3CC3)cc1CC2.

What is the InChIKey of 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone?

The InChIKey is MNLAUPFOIAAVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N3O3/c1-20-15-24-5-6-25-18-26(22-3-4-22)19-32-31(25)30(29(24)27(16-20)37-2)23-9-11-33(12-10-23)28(35)17-21-7-13-34(36)14-8-21/h7-8,13-16,18-19,22-23,30,36H,3-6,9-12,17H2,1-2H3/q+1.

What are the key properties of 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone?

1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone has a molecular weight of 498.65 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-cyclopropyl-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 22965909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).