4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C21H27N3O — CID 95875946

IUPAC4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc(C#N)n1C
InChIInChI=1S/C21H27N3O/c1-16-19(13-20(14-22)23(16)2)15-24-10-8-18(9-11-24)21(25)12-17-6-4-3-5-7-17/h3-7,13,18,21,25H,8-12,15H2,1-2H3/t21-/m0/s1
InChIKeyPTQGTASBKDMILN-NRFANRHFSA-N
MW337.47 g/mol
LogP3.02
Rot. Bonds5

About 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 95875946) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID95875946
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc(C#N)n1C
InChIInChI=1S/C21H27N3O/c1-16-19(13-20(14-22)23(16)2)15-24-10-8-18(9-11-24)21(25)12-17-6-4-3-5-7-17/h3-7,13,18,21,25H,8-12,15H2,1-2H3/t21-/m0/s1
InChIKeyPTQGTASBKDMILN-NRFANRHFSA-N
XLogP3.02
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile with MolForge

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Related Compounds

4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 56891630
4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 70754857
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95888868
1-ethyl-4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 95870944
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
CID 77097741
1,5-dimethyl-4-[[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 70754867
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 131934932
(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylethanol
CID 28735300
1-[1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-4-yl]-2-phenylethanol
CID 56913721
(1S)-2-phenyl-1-[1-[(2-phenylpyrazol-3-yl)methyl]piperidin-4-yl]ethanol
CID 95875963
4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
CID 154908368
(1R)-1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-2-phenylethanol
CID 99955881

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 95875946) is 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCC([C@@H](O)Cc3ccccc3)CC2)cc(C#N)n1C.
What is the InChIKey of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is PTQGTASBKDMILN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-19(13-20(14-22)23(16)2)15-24-10-8-18(9-11-24)21(25)12-17-6-4-3-5-7-17/h3-7,13,18,21,25H,8-12,15H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 95875946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).