Np mrd loader

Showing NP-Card for 3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone (NP0138404)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-05-31 17:57:57 UTC
Updated at2022-05-31 17:57:57 UTC
NP-MRD IDNP0138404
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone
Description94527-34-1 Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 94527-34-1.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)


  Mrv1652305312219572D          

 14 16  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
Download

3D MOL for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)

     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.9565    1.4245    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.7493    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    1.3957    0.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    0.7732   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    1.5245   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    0.8812   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -0.4863   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -1.2201   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.5892   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -1.4239   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -0.6967    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -0.8315   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.2581   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    1.3459   -0.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    2.2017   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    2.5933   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.3014   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -2.2686    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904   -1.9269   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -0.9997   -0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -1.0583    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.1947    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.4607   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9  4  1  0
 14  6  1  0
  1 15  1  0
  5 16  1  0
 13 22  1  0
 13 23  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

3D SDF for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)


  Mrv1652305312219572D          

 14 16  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NC2=CC3=C(OCO3)C=C2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c12-10-2-1-6-3-8-9(14-5-13-8)4-7(6)11-10/h3-4H,1-2,5H2,(H,11,12)

> <INCHI_KEY>
DVTJKOLIEHUCKB-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.186

> <EXACT_MASS>
191.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.095146585992477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-ol

> <JCHEM_LOGP>
1.8673089899999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.759109046620863

> <JCHEM_PKA_STRONGEST_BASIC>
1.1646698547781822

> <JCHEM_POLAR_SURFACE_AREA>
51.05000000000001

> <JCHEM_REFRACTIVITY>
50.7079

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)

Download
PDB for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    7   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

Download
3D PDB for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)
Download
SMILES for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)
OC1=NC2=CC3=C(OCO3)C=C2CC1
Download
INCHI for NP0138404 (3,4-Dihydro-6,7-(methylenedioxy)-2(1H)-quinolinone)
InChI=1S/C10H9NO3/c12-10-2-1-6-3-8-9(14-5-13-8)4-7(6)11-10/h3-4H,1-2,5H2,(H,11,12)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H9NO3
Average Mass191.1860 Da
Monoisotopic Mass191.05824 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number94527-34-1
SMILES
OC1=NC2=CC3=C(OCO3)C=C2CC1
InChI Identifier
InChI=1S/C10H9NO3/c12-10-2-1-6-3-8-9(14-5-13-8)4-7(6)11-10/h3-4H,1-2,5H2,(H,11,12)
InChI KeyDVTJKOLIEHUCKB-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 hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassQuinolines and derivatives  
Sub ClassQuinolones and derivatives  
Direct ParentHydroquinolones  
Alternative Parents
Substituents
  • Tetrahydroquinolone
    • 

  • Tetrahydroquinoline
    • 

  • Benzodioxole
    • 

  • Benzenoid
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Lactam
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8759237  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10583861  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available