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Record Information
Version2.0
Created at2022-09-12 15:23:56 UTC
Updated at2022-09-12 15:23:56 UTC
NP-MRD IDNP0330239
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4,6,8-tetraene-16-carboxylate
DescriptionMethyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-3(11),4(9),5,7-tetraene-16-carboxylate belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-3(11),4(9),5,7-tetraene-16-carboxylate is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-3(11),4(9),5,7-tetraene-16-carboxylic acidGenerator
Methyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4(9),5,7-tetraene-16-carboxylic acidGenerator
Chemical FormulaC22H28N2O4
Average Mass384.4760 Da
Monoisotopic Mass384.20491 Da
IUPAC Namemethyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4,6,8-tetraene-16-carboxylate
Traditional Namemethyl 17-hydroxy-6-methoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-3(11),4,6,8-tetraene-16-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1C(O)CCC2CC3CC4=C(CN3CC12)NC1=CC=C(OC)C=C41
InChI Identifier
InChI=1S/C22H28N2O4/c1-27-14-4-5-18-16(9-14)15-8-13-7-12-3-6-20(25)21(22(26)28-2)17(12)10-24(13)11-19(15)23-18/h4-5,9,12-13,17,20-21,23,25H,3,6-8,10-11H2,1-2H3
InChI KeyIJSBYCUQBXKLMJ-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 beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassPyridoindoles
Direct ParentBeta carbolines
Alternative Parents
Substituents
  • Beta-carboline
  • 3-alkylindole
  • Indole
  • Anisole
  • Alkyl aryl ether
  • Beta-hydroxy acid
  • Aralkylamine
  • Hydroxy acid
  • Benzenoid
  • Piperidine
  • Cyclic alcohol
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Carboxylic acid ester
  • Tertiary amine
  • Secondary alcohol
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP2.69ALOGPS
logP1.94ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.68ChemAxon
pKa (Strongest Basic)7.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.79 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity106.09 m³·mol⁻¹ChemAxon
Polarizability43.61 ųChemAxon
Number of Rings5ChemAxon
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]