Showing Compound Card for Methylpyridoyl pyrrolidined (CDB006038)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Not Available
Record Information
Version1.0
Created at2020-04-27 17:23:07 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006038
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethylpyridoyl pyrrolidined
Description1-(pyridin-4-yl)-2-(pyrrolidin-1-yl)ethan-1-one is a very strong basic compound (based on its pKa). 1-(pyridin-4-yl)-2-(pyrrolidin-1-yl)ethan-1-one is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC11H14N2O
Average Molecular Weight190.25
Monoisotopic Molecular Weight190.1106
IUPAC Name1-(pyridin-4-yl)-2-(pyrrolidin-1-yl)ethan-1-one
Traditional Name1-(pyridin-4-yl)-2-(pyrrolidin-1-yl)ethanone
CAS Registry NumberNot Available
SMILES
O=C(CN1CCCC1)C1=CC=NC=C1
InChI Identifier
InChI=1S/C11H14N2O/c14-11(9-13-7-1-2-8-13)10-3-5-12-6-4-10/h3-6H,1-2,7-9H2
InChI KeyKKPKEUSJBURHOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • N-alkylpyrrolidine
  • Pyridine
  • Heteroaromatic compound
  • Pyrrolidine
  • Alpha-aminoketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.61ALOGPS
logP0.61ChemAxon
logS-0.33ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)6.7ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area33.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.27 m³·mol⁻¹ChemAxon
Polarizability20.51 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available