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Record Information
Version2.0
Created at2022-09-12 05:29:50 UTC
Updated at2022-09-12 05:29:51 UTC
NP-MRD IDNP0325041
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(1,7-dimethyl-octahydro-2h-quinolin-5-yl)methyl]-3,4,5,6-tetrahydropyridin-1-ium-1-olate
Description6-[(1,7-Dimethyl-decahydroquinolin-5-yl)methyl]-2,3,4,5-tetrahydro-1λ⁵-pyridin-1-one belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. 2-[(1,7-dimethyl-octahydro-2h-quinolin-5-yl)methyl]-3,4,5,6-tetrahydropyridin-1-ium-1-olate is found in Huperzia serrata. 6-[(1,7-Dimethyl-decahydroquinolin-5-yl)methyl]-2,3,4,5-tetrahydro-1λ⁵-pyridin-1-one is a very strong basic compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H30N2O
Average Mass278.4400 Da
Monoisotopic Mass278.23581 Da
IUPAC Name6-[(1,7-dimethyl-decahydroquinolin-5-yl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-1-olate
Traditional Name2-[(1,7-dimethyl-octahydro-2H-quinolin-5-yl)methyl]-3,4,5,6-tetrahydropyridin-1-ium-1-olate
CAS Registry NumberNot Available
SMILES
CC1CC(CC2=[N+]([O-])CCCC2)C2CCCN(C)C2C1
InChI Identifier
InChI=1S/C17H30N2O/c1-13-10-14(12-15-6-3-4-9-19(15)20)16-7-5-8-18(2)17(16)11-13/h13-14,16-17H,3-12H2,1-2H3
InChI KeyWOJLHVINQPZVFH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Huperzia serrataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolidines
Sub ClassNot Available
Direct ParentQuinolidines
Alternative Parents
Substituents
  • Quinolidine
  • Tetrahydropyridine
  • Piperidine
  • Nitrone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot 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
logP1.8ALOGPS
logP1.14ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.7ChemAxon
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity85.17 m³·mol⁻¹ChemAxon
Polarizability33.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]