3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile

C22H30N3O+ — CID 7003481

IUPAC3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
SMILESN#CCCOC1(C#CC[NH+]2CCCC[C@H]2c2cccnc2)CCCCC1
InChIInChI=1S/C22H29N3O/c23-14-8-18-26-22(11-3-1-4-12-22)13-7-17-25-16-5-2-10-21(25)20-9-6-15-24-19-20/h6,9,15,19,21H,1-5,8,10-12,16-18H2/p+1/t21-/m0/s1
InChIKeyLVBPXZOJHUJMGA-NRFANRHFSA-O
MW352.50 g/mol
LogP2.83
Rot. Bonds5

About 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile

3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile (PubChem CID 7003481) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
PubChem CID7003481
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC Name3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile
SMILESN#CCCOC1(C#CC[NH+]2CCCC[C@H]2c2cccnc2)CCCCC1
InChIInChI=1S/C22H29N3O/c23-14-8-18-26-22(11-3-1-4-12-22)13-7-17-25-16-5-2-10-21(25)20-9-6-15-24-19-20/h6,9,15,19,21H,1-5,8,10-12,16-18H2/p+1/t21-/m0/s1
InChIKeyLVBPXZOJHUJMGA-NRFANRHFSA-O
XLogP2.83
TPSA50.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile 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 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile?
The IUPAC name of 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile (CID 7003481) is 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile.
What is the SMILES notation for 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile?
The canonical SMILES for 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile is N#CCCOC1(C#CC[NH+]2CCCC[C@H]2c2cccnc2)CCCCC1.
What is the InChIKey of 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile?
The InChIKey is LVBPXZOJHUJMGA-NRFANRHFSA-O. The full InChI is InChI=1S/C22H29N3O/c23-14-8-18-26-22(11-3-1-4-12-22)13-7-17-25-16-5-2-10-21(25)20-9-6-15-24-19-20/h6,9,15,19,21H,1-5,8,10-12,16-18H2/p+1/t21-/m0/s1.
What are the key properties of 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile?
3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile has a molecular weight of 352.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]prop-1-ynyl]cyclohexyl]oxypropanenitrile is sourced from PubChem (CID 7003481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).