ContaminantDB: Viquidil

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:26:58 UTC

Update Date

2026-04-15 17:03:59 UTC

Accession Number

CHEM043926

Identification

Common Name

Viquidil

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3-Ethenyl-4-piperidinyl)-1-(6-methoxy-4-quinolinyl)-1-propanone	MeSH
Viquidil hydrochloride, (3R-trans)-isomer	MeSH
Viquidil monohydrochloride, (3R-trans)-isomer	MeSH
Viquidil monohydrochloride	MeSH
Viquidil, (3R-cis)-isomer	MeSH
Desclidium	MeSH
Viquidil	MeSH

Chemical Formula

C₂₀H₂₄N₂O₂

Average Molecular Mass

324.424 g/mol

Monoisotopic Mass

324.184 g/mol

CAS Registry Number

84-55-9

IUPAC Name

3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one

Traditional Name

3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one

SMILES

[H][C@@]1(CCC(=O)C2=C3C=C(OC)C=CC3=NC=C2)CCNC[C@]1([H])C=C

InChI Identifier

InChI=1S/C20H24N2O2/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3/t14-,15+/m0/s1

InChI Key

DKRSEIPLAZTSFD-LSDHHAIUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
Ketone
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.77	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	16.56	ChemAxon
pKa (Strongest Basic)	10.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.57 m³·mol⁻¹	ChemAxon
Polarizability	36.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0219000000-6da1773dfca1a731d8bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0912000000-d1025eeef2e1c8844253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-4b705e15d236885e2f9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-5f1578ae25bd86bdd22d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0449000000-554ae2d76b09d61fe648	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-2961000000-d06f70fe4f6517b2db4f	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

65753

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Viquidil (CHEM043926)

Structure for CHEM043926: Viquidil