3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C22H24N2O3 — CID 67816467

IUPAC3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(OCCOc3cccnc3)cc2)CN2CCC1CC2
InChIInChI=1S/C22H24N2O3/c25-22(17-24-12-8-19(22)9-13-24)10-7-18-3-5-20(6-4-18)26-14-15-27-21-2-1-11-23-16-21/h1-6,11,16,19,25H,8-9,12-15,17H2
InChIKeyUZIHRSYXBUFZBY-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.35
Rot. Bonds5

About 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 67816467) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID67816467
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(OCCOc3cccnc3)cc2)CN2CCC1CC2
InChIInChI=1S/C22H24N2O3/c25-22(17-24-12-8-19(22)9-13-24)10-7-18-3-5-20(6-4-18)26-14-15-27-21-2-1-11-23-16-21/h1-6,11,16,19,25H,8-9,12-15,17H2
InChIKeyUZIHRSYXBUFZBY-UHFFFAOYSA-N
XLogP2.35
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 67816467) is 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#Cc2ccc(OCCOc3cccnc3)cc2)CN2CCC1CC2.
What is the InChIKey of 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is UZIHRSYXBUFZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-22(17-24-12-8-19(22)9-13-24)10-7-18-3-5-20(6-4-18)26-14-15-27-21-2-1-11-23-16-21/h1-6,11,16,19,25H,8-9,12-15,17H2.
What are the key properties of 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 364.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-pyridin-3-yloxyethoxy)phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 67816467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).