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

C17H22N3O+ — CID 135290716

IUPAC3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane
SMILESC#Cc1ccc(N2CC3CCC(C2)[N+]3(C)C2COC2)nc1
InChIInChI=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
InChIKeyVHJREWHSJGLMFY-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.26
Rot. Bonds2

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 Name3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane
PubChem CID135290716
Molecular FormulaC17H22N3O+
Molecular Weight284.38 g/mol
Exact Mass284.18
IUPAC Name3-(5-ethynyl-2-pyridinyl)-8-methyl-8-(oxetan-3-yl)-3-aza-8-azoniabicyclo[3.2.1]octane
SMILESC#Cc1ccc(N2CC3CCC(C2)[N+]3(C)C2COC2)nc1
InChIInChI=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
InChIKeyVHJREWHSJGLMFY-UHFFFAOYSA-N
XLogP1.26
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).