2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile

C20H23N3O2 — CID 95191626

IUPAC2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC[C@](CO)(CCOc3ccccc3)C2)c1
InChIInChI=1S/C20H23N3O2/c21-14-17-7-10-22-19(13-17)23-11-4-8-20(15-23,16-24)9-12-25-18-5-2-1-3-6-18/h1-3,5-7,10,13,24H,4,8-9,11-12,15-16H2/t20-/m0/s1
InChIKeyGLTNTCNXRDMIFW-FQEVSTJZSA-N
MW337.42 g/mol
LogP3.00
Rot. Bonds6

About 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile

2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 95191626) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID95191626
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC[C@](CO)(CCOc3ccccc3)C2)c1
InChIInChI=1S/C20H23N3O2/c21-14-17-7-10-22-19(13-17)23-11-4-8-20(15-23,16-24)9-12-25-18-5-2-1-3-6-18/h1-3,5-7,10,13,24H,4,8-9,11-12,15-16H2/t20-/m0/s1
InChIKeyGLTNTCNXRDMIFW-FQEVSTJZSA-N
XLogP3.00
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-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)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile (CID 95191626) is 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCC[C@](CO)(CCOc3ccccc3)C2)c1.
What is the InChIKey of 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is GLTNTCNXRDMIFW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-14-17-7-10-22-19(13-17)23-11-4-8-20(15-23,16-24)9-12-25-18-5-2-1-3-6-18/h1-3,5-7,10,13,24H,4,8-9,11-12,15-16H2/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile?
2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 95191626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).