Showing Compound Card for 1,4,7-trimethyl-3,4-dihydro-isoquinoline (CDB006011)

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Record Information
Version1.0
Created at2020-04-27 17:20:15 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006011
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,4,7-trimethyl-3,4-dihydro-isoquinoline
Description1,4,7-Trimethyl-3,4-dihydro-isoquinoline belongs to the class of organic compounds known as dihydroisoquinolines. Dihydroisoquinolines are compounds containing a dihydroisoquinoline moiety, which is an isoquinoline derivative with four double bonds. 1,4,7-Trimethyl-3,4-dihydro-isoquinoline is a very strong basic compound (based on its pKa). 1,4,7-Trimethyl-3,4-dihydro-isoquinoline is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC12H15N
Average Molecular Weight173.26
Monoisotopic Molecular Weight173.1204
IUPAC Name1,4,7-trimethyl-3,4-dihydroisoquinoline
Traditional Name1,4,7-trimethyl-3,4-dihydroisoquinoline
CAS Registry NumberNot Available
SMILES
CC1CN=C(C)C2=C1C=CC(C)=C2
InChI Identifier
InChI=1S/C12H15N/c1-8-4-5-11-9(2)7-13-10(3)12(11)6-8/h4-6,9H,7H2,1-3H3
InChI KeyCPYDJEMYTBSOHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydroisoquinolines
Sub ClassNot Available
Direct ParentDihydroisoquinolines
Alternative Parents
Substituents
  • Dihydroisoquinoline
  • Benzenoid
  • Ketimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.71ALOGPS
logP2.69ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)8.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.24 m³·mol⁻¹ChemAxon
Polarizability20.81 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 ID62982168
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13143575
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available