3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

C18H20N2O — CID 19425757

IUPAC3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccc(-c3cccnc3)cc2)CN2CCC1CC2
InChIInChI=1S/C18H20N2O/c21-18(13-20-10-7-17(18)8-11-20)16-5-3-14(4-6-16)15-2-1-9-19-12-15/h1-6,9,12,17,21H,7-8,10-11,13H2
InChIKeyZGMLHWFYPPOXHM-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.66
Rot. Bonds2

About 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol

3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 19425757) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID19425757
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(c2ccc(-c3cccnc3)cc2)CN2CCC1CC2
InChIInChI=1S/C18H20N2O/c21-18(13-20-10-7-17(18)8-11-20)16-5-3-14(4-6-16)15-2-1-9-19-12-15/h1-6,9,12,17,21H,7-8,10-11,13H2
InChIKeyZGMLHWFYPPOXHM-UHFFFAOYSA-N
XLogP2.66
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 19425757) is 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is OC1(c2ccc(-c3cccnc3)cc2)CN2CCC1CC2.
What is the InChIKey of 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is ZGMLHWFYPPOXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c21-18(13-20-10-7-17(18)8-11-20)16-5-3-14(4-6-16)15-2-1-9-19-12-15/h1-6,9,12,17,21H,7-8,10-11,13H2.
What are the key properties of 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol?
3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 280.37 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-3-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 19425757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).