3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane

C17H22N3O+ — CID 135290716

About 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane

3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane (PubChem CID 135290716) has the molecular formula C17H22N3O+ and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane
• PubChem CID: 135290716
• Molecular Formula: C17H22N3O+
• Molecular Weight: 284.38 g/mol
• Exact Mass: 284.18
• IUPAC Name: 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane
• SMILES: C#Cc1ccc(N2CC3CCC(C2)[N+]3(C)C2COC2)nc1
• InChI: InChI=1S/C17H22N3O/c1-3-13-4-7-17(18-8-13)19-9-14-5-6-15(10-19)20(14,2)16-11-21-12-16/h1,4,7-8,14-16H,5-6,9-12H2,2H3/q+1
• InChIKey: VHJREWHSJGLMFY-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.38
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane?

The IUPAC name of 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane (CID 135290716) is 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane.

What is the SMILES notation for 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane?

The canonical SMILES for 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane is C#Cc1ccc(N2CC3CCC(C2)[N+]3(C)C2COC2)nc1.

What is the InChIKey of 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane?

The InChIKey is VHJREWHSJGLMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3O/c1-3-13-4-7-17(18-8-13)19-9-14-5-6-15(10-19)20(14,2)16-11-21-12-16/h1,4,7-8,14-16H,5-6,9-12H2,2H3/q+1.

What are the key properties of 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane?

3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane has a molecular weight of 284.38 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 135290716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).