3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol

C14H16N2O — CID 18936264

IUPAC3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2cccnc2)CN2CCC1CC2
InChIInChI=1S/C14H16N2O/c17-14(6-3-12-2-1-7-15-10-12)11-16-8-4-13(14)5-9-16/h1-2,7,10,13,17H,4-5,8-9,11H2
InChIKeyVKRKHDCMNQLYKM-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.89
Rot. Bonds

About 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol

3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 18936264) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID18936264
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2cccnc2)CN2CCC1CC2
InChIInChI=1S/C14H16N2O/c17-14(6-3-12-2-1-7-15-10-12)11-16-8-4-13(14)5-9-16/h1-2,7,10,13,17H,4-5,8-9,11H2
InChIKeyVKRKHDCMNQLYKM-UHFFFAOYSA-N
XLogP0.89
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 18936264) is 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#Cc2cccnc2)CN2CCC1CC2.
What is the InChIKey of 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is VKRKHDCMNQLYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c17-14(6-3-12-2-1-7-15-10-12)11-16-8-4-13(14)5-9-16/h1-2,7,10,13,17H,4-5,8-9,11H2.
What are the key properties of 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol?
3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 228.30 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-3-ylethynyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 18936264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).