Np mrd loader

Record Information
Version2.0
Created at2022-09-04 10:06:28 UTC
Updated at2022-09-04 10:06:28 UTC
NP-MRD IDNP0192809
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-{4-methyl-11-oxo-1-azatetracyclo[7.3.1.0²,⁷.0⁶,¹²]tridecan-10-yl}propanimidic acid
Description3-{4-Methyl-11-oxo-1-azatetracyclo[7.3.1.0²,⁷.0⁶,¹²]Tridecan-10-yl}propanimidic acid 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. 3-{4-Methyl-11-oxo-1-azatetracyclo[7.3.1.0²,⁷.0⁶,¹²]Tridecan-10-yl}propanimidic acid is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
3-{4-methyl-11-oxo-1-azatetracyclo[7.3.1.0,.0,]tridecan-10-yl}propanimidateGenerator
3-{4-methyl-11-oxo-1-azatetracyclo[7.3.1.0²,⁷.0⁶,¹²]tridecan-10-yl}propanimidateGenerator
Chemical FormulaC16H24N2O2
Average Mass276.3800 Da
Monoisotopic Mass276.18378 Da
IUPAC Name3-{4-methyl-11-oxo-1-azatetracyclo[7.3.1.0²,⁷.0⁶,¹²]tridecan-10-yl}propanamide
Traditional Name3-{4-methyl-11-oxo-1-azatetracyclo[7.3.1.0²,⁷.0⁶,¹²]tridecan-10-yl}propanamide
CAS Registry NumberNot Available
SMILES
CC1CC2C3CC4CN(C3C1)C2C(=O)C4CCC(N)=O
InChI Identifier
InChI=1S/C16H24N2O2/c1-8-4-12-11-6-9-7-18(13(11)5-8)15(12)16(20)10(9)2-3-14(17)19/h8-13,15H,2-7H2,1H3,(H2,17,19)
InChI KeySHBILXQFJTWFOA-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 OriginNot Available
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
  • Indolizidine
  • Azepane
  • Piperidinone
  • Piperidine
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Ketone
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen 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
logP1.58ALOGPS
logP1.1ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.28ChemAxon
pKa (Strongest Basic)9.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.77 m³·mol⁻¹ChemAxon
Polarizability30.98 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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]