[(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

C23H25NO2 — CID 44584883

IUPAC[(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESOC[C@H]1CC2CCN1C[C@@H]2C#Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c25-16-22-14-20-12-13-24(22)15-21(20)9-6-18-7-10-23(11-8-18)26-17-19-4-2-1-3-5-19/h1-5,7-8,10-11,20-22,25H,12-17H2/t20?,21-,22+/m0/s1
InChIKeyNLGYSAUDIBBAJL-JTGIGXABSA-N
MW347.46 g/mol
LogP3.32
Rot. Bonds4

About [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

[(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 44584883) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID44584883
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name[(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESOC[C@H]1CC2CCN1C[C@@H]2C#Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H25NO2/c25-16-22-14-20-12-13-24(22)15-21(20)9-6-18-7-10-23(11-8-18)26-17-19-4-2-1-3-5-19/h1-5,7-8,10-11,20-22,25H,12-17H2/t20?,21-,22+/m0/s1
InChIKeyNLGYSAUDIBBAJL-JTGIGXABSA-N
XLogP3.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol with MolForge

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Related Compounds

1-[3-[4-[4-(3-Piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949667
4-[4-[4-(3-Piperidin-1-ylpropoxy)phenyl]cyclohexyl]morpholine
CID 11977494
1-(3-{[4'-(3-Piperidinoprop-1-yn-1-yl)biphenyl-4-yl]oxy}propyl)piperidine
CID 23150257
1-[3-[4-(4-Piperidin-1-ylcyclohexyl)phenoxy]propyl]piperidine
CID 56662041
1-[4-[4-(3-Piperidin-1-ylpropoxy)phenyl]cyclohexyl]piperidin-4-ol
CID 56675822
1-[3-[4-[4-(2-Piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine
CID 73346060
1-(3-Methylpiperidyl)-3-(4-phenylphenoxy)propan-2-ol
CID 16318028
alpha-(Phenoxymethyl)-4-(4-phenoxyphenyl)-1-piperidineethanol
CID 6918490
1-{3-[4-(4-Hydroxycyclohexyl)phenoxy]propyl}piperidine
CID 15940927
2-[2-(4-Benzyl-phenoxy)-ethyl]-2-aza-bicyclo[2.2.2]oct-5-ene
CID 23553331
3-(Biphenyl-4-yloxymethyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 44331917
3-[2-(4-Phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]oct-2-ene
CID 44450565

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 44584883) is [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is OC[C@H]1CC2CCN1C[C@@H]2C#Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is NLGYSAUDIBBAJL-JTGIGXABSA-N. The full InChI is InChI=1S/C23H25NO2/c25-16-22-14-20-12-13-24(22)15-21(20)9-6-18-7-10-23(11-8-18)26-17-19-4-2-1-3-5-19/h1-5,7-8,10-11,20-22,25H,12-17H2/t20?,21-,22+/m0/s1.
What are the key properties of [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
[(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 347.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 44584883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).