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Showing NP-Card for 3-isopropyl-2-methoxypyrido[2,3-b]pyrazine (NP0216704)

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Record Information
Version2.0
Created at2022-09-05 16:46:42 UTC
Updated at2022-09-05 16:46:42 UTC
NP-MRD IDNP0216704
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-isopropyl-2-methoxypyrido[2,3-b]pyrazine
Description3-Isopropyl-2-methoxypyrido[2,3-b]pyrazine belongs to the class of organic compounds known as pyridopyrazines. These are aromatic heteropolycyclic compounds containing a pyridine ring fused to a pyrazine ring. 3-isopropyl-2-methoxypyrido[2,3-b]pyrazine is found in Tetrodontophora bielanensis. 3-Isopropyl-2-methoxypyrido[2,3-b]pyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)


  Mrv1533004251512362D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -1.6500    0.0000 N   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 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  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  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
Download

3D MOL for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.9143    2.9684   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.6619   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    0.7366   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.0321   -0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292    0.1398    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    0.5150   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -0.4724    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.7143    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -2.0614    0.7076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -1.1083    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -1.4913    0.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -0.5285    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -0.8237    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -1.7236   -0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.1933    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    3.2992   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    3.6744   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    2.7703   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    1.4796   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3994   -0.2325    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -2.5027    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -1.6135    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746   -1.6011   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.7725   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870   -1.3009   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    0.5859    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.1109    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.2207    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  4  3  1  0
  5 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  8 21  1  0
  7 20  1  0
  6 19  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
M  END
Download

3D SDF for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)


  Mrv1533004251512362D          

 15 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -1.6500    0.0000 N   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 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  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  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(N=C2N=CC=CC2=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O/c1-7(2)9-11(15-3)13-8-5-4-6-12-10(8)14-9/h4-7H,1-3H3

> <INCHI_KEY>
SRMZEDJVEFZIQU-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O

> <MOLECULAR_WEIGHT>
203.245

> <EXACT_MASS>
203.105862051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.79889794620891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-3-(propan-2-yl)pyrido[2,3-b]pyrazine

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.218089056

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18384275555151774

> <JCHEM_POLAR_SURFACE_AREA>
47.900000000000006

> <JCHEM_REFRACTIVITY>
57.4359

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-2-methoxypyrido[2,3-b]pyrazine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)

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PDB for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+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  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -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
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)
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SMILES for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)
COC1=C(N=C2N=CC=CC2=N1)C(C)C
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INCHI for NP0216704 (3-isopropyl-2-methoxypyrido[2,3-b]pyrazine)
InChI=1S/C11H13N3O/c1-7(2)9-11(15-3)13-8-5-4-6-12-10(8)14-9/h4-7H,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H13N3O
Average Mass203.2450 Da
Monoisotopic Mass203.10586 Da
IUPAC Name2-methoxy-3-(propan-2-yl)pyrido[2,3-b]pyrazine
Traditional Name3-isopropyl-2-methoxypyrido[2,3-b]pyrazine
CAS Registry NumberNot Available
SMILES
COC1=C(N=C2N=CC=CC2=N1)C(C)C
InChI Identifier
InChI=1S/C11H13N3O/c1-7(2)9-11(15-3)13-8-5-4-6-12-10(8)14-9/h4-7H,1-3H3
InChI KeySRMZEDJVEFZIQU-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
Tetrodontophora bielanensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridopyrazines. These are aromatic heteropolycyclic compounds containing a pyridine ring fused to a pyrazine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridopyrazines  
Sub ClassNot Available
Direct ParentPyridopyrazines  
Alternative Parents
Substituents
  • Pyridopyrazine
    • 

  • Methoxypyrazine
    • 

  • Alkyl aryl ether
    • 

  • Pyridine
    • 

  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP2.19ALOGPS
logP2.22ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-0.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.44 m³·mol⁻¹ChemAxon
Polarizability21.8 ųChemAxon
Number of Rings2ChemAxon
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 Compound91664815  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]