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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).