Np mrd loader

Record Information
Version2.0
Created at2024-07-03 10:48:40 UTC
Updated at2025-01-24 23:35:15 UTC
NP-MRD IDNP0333544
Natural Product DOIhttps://doi.org/10.57994/3013
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-hydroxy-3-((6-methoxy-3,3-dimethyl-7-oxo-3H-pyrano[2,3-c]acridin-12(7H)-yl)methyl)benzamide
DescriptionN-hydroxy-3-((6-methoxy-3,3-dimethyl-7-oxo-3H-pyrano[2,3-c]acridin-12(7H)-yl)methyl)benzamide belongs to the class of organic compounds known as 1-benzylquinolines. These are organic aromatic compounds containing a quinoline that is substituted at the 1-position by a benzyl group. Based on a literature review very few articles have been published on N-hydroxy-3-((6-methoxy-3,3-dimethyl-7-oxo-3H-pyrano[2,3-c]acridin-12(7H)-yl)methyl)benzamide.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H24N2O5
Average Mass456.4980 Da
Monoisotopic Mass456.16852 Da
IUPAC NameN-hydroxy-3-[(11-methoxy-2,2-dimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-5-yl)methyl]benzamide
Traditional NameN-hydroxy-3-[(11-methoxy-2,2-dimethyl-10-oxo-1-oxa-5-azatetraphen-5-yl)methyl]benzamide
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=CC(C)(C)O2)C2=C1C(=O)C1=CC=CC=C1N2CC1=CC=CC(=C1)C(=O)NO
InChI Identifier
InChI=1S/C27H24N2O5/c1-27(2)12-11-19-21(34-27)14-22(33-3)23-24(19)29(20-10-5-4-9-18(20)25(23)30)15-16-7-6-8-17(13-16)26(31)28-32/h4-14,32H,15H2,1-3H3,(H,28,31)
InChI KeyRWHFHZBGUHIWHX-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)kavyateja74@gmail.comNIPER-AhmedabadParusu Kavya Teja2024-07-03View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)kavyateja74@gmail.comNIPER-AhmedabadParusu Kavya Teja2024-07-03View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
NA NA
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-benzylquinolines. These are organic aromatic compounds containing a quinoline that is substituted at the 1-position by a benzyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub Class1-benzylquinolines
Direct Parent1-benzylquinolines
Alternative Parents
Substituents
  • 1-benzylquinoline
  • Acridone
  • Chromenopyridine
  • Benzoquinoline
  • Acridine
  • 2,2-dimethyl-1-benzopyran
  • 1-benzopyran
  • Benzopyran
  • Benzoic acid or derivatives
  • Benzoyl
  • Anisole
  • Methylpyridine
  • Hydroxypyridine
  • Tetrahydropyridine
  • Alkyl aryl ether
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Pyridine
  • Pyran
  • Beta-aminoketone
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous ester
  • Vinylogous amide
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Tertiary aliphatic amine
  • Tertiary amine
  • Ketone
  • Hydroxamic acid
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Ether
  • Enamine
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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
logP4.44ChemAxon
pKa (Strongest Acidic)9.04ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.1 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity130.27 m³·mol⁻¹ChemAxon
Polarizability48.25 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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