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

C51H62N5O4+ — CID 159872851

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

2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 159872851) has the molecular formula C51H62N5O4+ and a molecular weight of 809.09 g/mol. Its IUPAC name is 2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: 2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 159872851
• Molecular Formula: C51H62N5O4+
• Molecular Weight: 809.09 g/mol
• Exact Mass: 808.48
• IUPAC Name: 2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+](O)cc3)CC1)c1ncc(C)cc1CC2.COc1cc(C)cc2c1C(C1CCNCC1)c1ncc(C)cc1CC2
• InChI: InChI=1S/C29H34N3O3.C22H28N2O/c1-19-14-23-4-5-24-15-20(2)18-30-29(24)28(27(23)25(16-19)35-3)22-8-10-31(11-9-22)26(33)17-21-6-12-32(34)13-7-21;1-14-10-17-4-5-18-11-15(2)13-24-22(18)21(16-6-8-23-9-7-16)20(17)19(12-14)25-3/h6-7,12-16,18,22,28,34H,4-5,8-11,17H2,1-3H3;10-13,16,21,23H,4-9H2,1-3H3/q+1
• InChIKey: BVCBXLDJLFTLOM-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 100.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.09
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 159872851) is 2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

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

The canonical SMILES for 2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+](O)cc3)CC1)c1ncc(C)cc1CC2.COc1cc(C)cc2c1C(C1CCNCC1)c1ncc(C)cc1CC2.

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

The InChIKey is BVCBXLDJLFTLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3O3.C22H28N2O/c1-19-14-23-4-5-24-15-20(2)18-30-29(24)28(27(23)25(16-19)35-3)22-8-10-31(11-9-22)26(33)17-21-6-12-32(34)13-7-21;1-14-10-17-4-5-18-11-15(2)13-24-22(18)21(16-6-8-23-9-7-16)20(17)19(12-14)25-3/h6-7,12-16,18,22,28,34H,4-5,8-11,17H2,1-3H3;10-13,16,21,23H,4-9H2,1-3H3/q+1;.

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

2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 809.09 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-hydroxypyridin-1-ium-4-yl)-1-[4-(15-methoxy-6,13-dimethyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]ethanone;15-methoxy-6,13-dimethyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 159872851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).