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

C28H29BrN3O3+ — CID 22965925

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

1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone (PubChem CID 22965925) has the molecular formula C28H29BrN3O3+ and a molecular weight of 535.46 g/mol. Its IUPAC name is 1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone
• PubChem CID: 22965925
• Molecular Formula: C28H29BrN3O3+
• Molecular Weight: 535.46 g/mol
• Exact Mass: 534.14
• IUPAC Name: 1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone
• SMILES: COc1cc(C)cc2c1C(=C1CCN(C(=O)Cc3cc[n+](O)cc3)CC1)c1ncc(Br)cc1CC2
• InChI: InChI=1S/C28H29BrN3O3/c1-18-13-21-3-4-22-16-23(29)17-30-28(22)27(26(21)24(14-18)35-2)20-7-9-31(10-8-20)25(33)15-19-5-11-32(34)12-6-19/h5-6,11-14,16-17,34H,3-4,7-10,15H2,1-2H3/q+1
• InChIKey: FQHDXAVNQDYCQN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 66.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	4.45
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-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone?

The IUPAC name of 1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone (CID 22965925) is 1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone.

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

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

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

The InChIKey is FQHDXAVNQDYCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN3O3/c1-18-13-21-3-4-22-16-23(29)17-30-28(22)27(26(21)24(14-18)35-2)20-7-9-31(10-8-20)25(33)15-19-5-11-32(34)12-6-19/h5-6,11-14,16-17,34H,3-4,7-10,15H2,1-2H3/q+1.

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

1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone has a molecular weight of 535.46 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-15-methoxy-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(1-hydroxypyridin-1-ium-4-yl)ethanone is sourced from PubChem (CID 22965925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).