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Record Information
Version2.0
Created at2022-09-10 00:24:17 UTC
Updated at2022-09-10 00:24:18 UTC
NP-MRD IDNP0292731
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(octahydro-1h-quinolizin-1-yl)ethanimidic acid
DescriptionN-(octahydro-1H-quinolizin-1-yl)ethanimidic acid belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. n-(octahydro-1h-quinolizin-1-yl)ethanimidic acid is found in Epipedobates tricolor. N-(octahydro-1H-quinolizin-1-yl)ethanimidic acid is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
N-(Octahydro-1H-quinolizin-1-yl)ethanimidateGenerator
Chemical FormulaC11H20N2O
Average Mass196.2940 Da
Monoisotopic Mass196.15756 Da
IUPAC NameN-(octahydro-1H-quinolizin-1-yl)acetamide
Traditional NameN-(octahydro-1H-quinolizin-1-yl)acetamide
CAS Registry NumberNot Available
SMILES
CC(=O)NC1CCCN2CCCCC12
InChI Identifier
InChI=1S/C11H20N2O/c1-9(14)12-10-5-4-8-13-7-3-2-6-11(10)13/h10-11H,2-8H2,1H3,(H,12,14)
InChI KeyZFOJLLQHJIXKHO-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
Epipedobates tricolorLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolizines
Sub ClassNot Available
Direct ParentQuinolizines
Alternative Parents
Substituents
  • Quinolizidine
  • Quinolizine
  • Piperidine
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • 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
logP1.34ALOGPS
logP0.59ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)16.1ChemAxon
pKa (Strongest Basic)8.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.34 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.41 m³·mol⁻¹ChemAxon
Polarizability22.69 ųChemAxon
Number of Rings2ChemAxon
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 Compound72765491
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]