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Showing NP-Card for 2-methyl-3,4-dihydro-1h-isoquinolin-8-ol (NP0265718)

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Record Information
Version1.0
Created at2022-09-08 09:48:12 UTC
Updated at2022-09-08 09:48:12 UTC
NP-MRD IDNP0265718
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-3,4-dihydro-1h-isoquinolin-8-ol
Description2-Methyl-1,2,3,4-tetrahydroisoquinolin-8-ol belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. 2-methyl-3,4-dihydro-1h-isoquinolin-8-ol is found in Mammillaria longimamma. 2-Methyl-1,2,3,4-tetrahydroisoquinolin-8-ol is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)


  Mrv1533004241516182D          

 12 13  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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 C   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
Download

3D MOL for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.1268    0.4185   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.3173    0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5445   -0.9180    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -1.7249    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636   -0.8855    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -1.3927    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -0.5782    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    0.7485   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    1.2509   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.5987   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5537    0.4443   -0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922    0.9914   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.1333    0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923    0.9581   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -0.5537   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.5478    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -0.8128    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.6066    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -2.0558   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -2.4320    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -0.9920    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    1.3988   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    3.2514   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.9145   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    2.0741   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 12 24  1  0
 12 25  1  0
M  END
Download

3D SDF for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)


  Mrv1533004241516182D          

 12 13  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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 C   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC2=CC=CC(O)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-4,12H,5-7H2,1H3

> <INCHI_KEY>
SVLXGEARAXXBSX-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.22

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.430753874004807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.9475220023549369

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.187922124705349

> <JCHEM_PKA_STRONGEST_BASIC>
9.343281118749045

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
49.891200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3,4-dihydro-1H-isoquinolin-8-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)

Download
PDB for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11    2                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)
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SMILES for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)
CN1CCC2=CC=CC(O)=C2C1
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INCHI for NP0265718 (2-methyl-3,4-dihydro-1h-isoquinolin-8-ol)
InChI=1S/C10H13NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-4,12H,5-7H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H13NO
Average Mass163.2200 Da
Monoisotopic Mass163.09971 Da
IUPAC Name2-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol
Traditional Name2-methyl-3,4-dihydro-1H-isoquinolin-8-ol
CAS Registry NumberNot Available
SMILES
CN1CCC2=CC=CC(O)=C2C1
InChI Identifier
InChI=1S/C10H13NO/c1-11-6-5-8-3-2-4-10(12)9(8)7-11/h2-4,12H,5-7H2,1H3
InChI KeySVLXGEARAXXBSX-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
Mammillaria longimammaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrahydroisoquinolines  
Sub ClassNot Available
Direct ParentTetrahydroisoquinolines  
Alternative Parents
Substituents
  • Tetrahydroisoquinoline
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Aralkylamine
    • 

  • Benzenoid
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP1.04ALOGPS
logP0.95ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)8.19ChemAxon
pKa (Strongest Basic)9.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity49.89 m³·mol⁻¹ChemAxon
Polarizability18.43 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 Compound12582381  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]