2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C19H22N4O — CID 95321302

IUPAC2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ncccc2C#N)CCN1C[C@H](O)c1ccccc1
InChIInChI=1S/C19H22N4O/c1-15-13-23(19-17(12-20)8-5-9-21-19)11-10-22(15)14-18(24)16-6-3-2-4-7-16/h2-9,15,18,24H,10-11,13-14H2,1H3/t15-,18-/m0/s1
InChIKeyWEMQJGAIDRVGOJ-YJBOKZPZSA-N
MW322.41 g/mol
LogP2.20
Rot. Bonds4

About 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 95321302) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID95321302
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H]1CN(c2ncccc2C#N)CCN1C[C@H](O)c1ccccc1
InChIInChI=1S/C19H22N4O/c1-15-13-23(19-17(12-20)8-5-9-21-19)11-10-22(15)14-18(24)16-6-3-2-4-7-16/h2-9,15,18,24H,10-11,13-14H2,1H3/t15-,18-/m0/s1
InChIKeyWEMQJGAIDRVGOJ-YJBOKZPZSA-N
XLogP2.20
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 56778013
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 133332499
2-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 58826334
(1R)-2-[(2S)-2-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
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(1R)-2-[(2R)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-phenylethanol
CID 95336645
2-[3-(methoxymethyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 113235312
2-[4-[2-(2,6-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110897687
2-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71683127
3-[(3R)-3-methyl-4-(3-oxo-3-phenylpropyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 124616217
4-(3-cyano-2-pyridinyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 78857188
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-2,2-diphenylacetamide
CID 121108971
(1S)-2-[(2R)-2-methyl-4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 124840043

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 95321302) is 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@H]1CN(c2ncccc2C#N)CCN1C[C@H](O)c1ccccc1.
What is the InChIKey of 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is WEMQJGAIDRVGOJ-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H22N4O/c1-15-13-23(19-17(12-20)8-5-9-21-19)11-10-22(15)14-18(24)16-6-3-2-4-7-16/h2-9,15,18,24H,10-11,13-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 95321302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).