3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol

C22H29NO2 — CID 69293701

IUPAC3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIInChI=1S/C22H29NO2/c24-21(17-23-15-11-18(21)12-16-23)13-14-22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,18,20,24-25H,2,5-6,9-12,15-17H2
InChIKeyYXZJBNNVVYKKDQ-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.91
Rot. Bonds2

About 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol

3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 69293701) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID69293701
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIInChI=1S/C22H29NO2/c24-21(17-23-15-11-18(21)12-16-23)13-14-22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,18,20,24-25H,2,5-6,9-12,15-17H2
InChIKeyYXZJBNNVVYKKDQ-UHFFFAOYSA-N
XLogP2.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol with MolForge

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Related Compounds

3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 141066421
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol
CID 154071380
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-2-yn-1-ol
CID 2835413
3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1,1-diphenylprop-2-yn-1-ol
CID 10291366
1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
2-[2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)ethynyl]fluoren-9-one
CID 139688670

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 69293701) is 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#CC(O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2.
What is the InChIKey of 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is YXZJBNNVVYKKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c24-21(17-23-15-11-18(21)12-16-23)13-14-22(25,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1,3-4,7-8,18,20,24-25H,2,5-6,9-12,15-17H2.
What are the key properties of 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol?
3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 339.48 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyl-3-hydroxy-3-phenylprop-1-ynyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 69293701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).