3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C14H17N3O — CID 44584872

IUPAC3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESNc1ccc(C#CC2(O)CN3CCC2CC3)cn1
InChIInChI=1S/C14H17N3O/c15-13-2-1-11(9-16-13)3-6-14(18)10-17-7-4-12(14)5-8-17/h1-2,9,12,18H,4-5,7-8,10H2,(H2,15,16)
InChIKeyYTMMOSNRPIJSCB-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.47
Rot. Bonds

About 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 44584872) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID44584872
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESNc1ccc(C#CC2(O)CN3CCC2CC3)cn1
InChIInChI=1S/C14H17N3O/c15-13-2-1-11(9-16-13)3-6-14(18)10-17-7-4-12(14)5-8-17/h1-2,9,12,18H,4-5,7-8,10H2,(H2,15,16)
InChIKeyYTMMOSNRPIJSCB-UHFFFAOYSA-N
XLogP0.47
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 44584872) is 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is Nc1ccc(C#CC2(O)CN3CCC2CC3)cn1.
What is the InChIKey of 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is YTMMOSNRPIJSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c15-13-2-1-11(9-16-13)3-6-14(18)10-17-7-4-12(14)5-8-17/h1-2,9,12,18H,4-5,7-8,10H2,(H2,15,16).
What are the key properties of 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 243.31 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-amino-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 44584872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).