(E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol

C22H28N2O — CID 129374512

IUPAC(E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol
SMILESC[C@@H]1CCC[C@H](C)N1C/C=C/[C@](O)(c1ccccc1)c1ccccn1
InChIInChI=1S/C22H28N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,9,12-16,18-19,25H,8,10-11,17H2,1-2H3/b15-9+/t18-,19+,22-/m0/s1
InChIKeyYOGCIXBRKGGRLY-UGFLADCKSA-N
MW336.48 g/mol
LogP4.14
Rot. Bonds5

About (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol

(E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol (PubChem CID 129374512) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol
PubChem CID129374512
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol
SMILESC[C@@H]1CCC[C@H](C)N1C/C=C/[C@](O)(c1ccccc1)c1ccccn1
InChIInChI=1S/C22H28N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,9,12-16,18-19,25H,8,10-11,17H2,1-2H3/b15-9+/t18-,19+,22-/m0/s1
InChIKeyYOGCIXBRKGGRLY-UGFLADCKSA-N
XLogP4.14
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol with MolForge

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Related Compounds

4-(2,6-dimethylpiperidin-1-yl)-1-phenyl-1-pyridin-2-ylbutan-1-ol
CID 4853
(1R)-5-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylpentan-1-ol
CID 97356694
3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylpropan-1-ol
CID 92853219
4-(2,6-dimethylpiperidin-1-yl)-1,1-diphenylbutan-1-ol
CID 14810506
5-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylpentan-1-ol
CID 92853218
2-(2,6-dimethylpiperidin-1-yl)-1-pyridin-2-ylethanol
CID 82216604
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,1-diphenylpentan-1-ol
CID 14810520
(1S)-1-phenyl-1-pyridin-2-ylpropan-1-ol
CID 12522815
1-(2,6-dimethylpiperidin-1-yl)-2-phenylpropan-2-amine
CID 62489691
4-(2,6-dimethylpiperidin-1-yl)-2-(4-phenylphenyl)butan-2-ol
CID 57320094
3-[(2,6-dimethylpiperidin-1-yl)methyl]pyridin-2-amine
CID 62469656
4-(4-methylpiperazin-1-yl)-2-phenyl-2-pyridin-2-ylbutanamide
CID 10315097

Frequently Asked Questions

What is the IUPAC name of (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol?
The IUPAC name of (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol (CID 129374512) is (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol.
What is the SMILES notation for (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol?
The canonical SMILES for (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol is C[C@@H]1CCC[C@H](C)N1C/C=C/[C@](O)(c1ccccc1)c1ccccn1.
What is the InChIKey of (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol?
The InChIKey is YOGCIXBRKGGRLY-UGFLADCKSA-N. The full InChI is InChI=1S/C22H28N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,9,12-16,18-19,25H,8,10-11,17H2,1-2H3/b15-9+/t18-,19+,22-/m0/s1.
What are the key properties of (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol?
(E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol has a molecular weight of 336.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-phenyl-1-pyridin-2-ylbut-2-en-1-ol is sourced from PubChem (CID 129374512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).