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

C14H15ClN2O — CID 44584873

IUPAC3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2
InChIInChI=1S/C14H15ClN2O/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
InChIKeyHHFAKCCLPZMGAB-UHFFFAOYSA-N
MW262.74 g/mol
LogP1.54
Rot. Bonds

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

3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 44584873) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID44584873
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2
InChIInChI=1S/C14H15ClN2O/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
InChIKeyHHFAKCCLPZMGAB-UHFFFAOYSA-N
XLogP1.54
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 44584873) is 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2.
What is the InChIKey of 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is HHFAKCCLPZMGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/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.
What are the key properties of 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 262.74 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-3-pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 44584873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).