NP-MRD: Showing NP-Card for 4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate (NP0225593)

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Record Information

Version

2.0

Created at

2022-09-06 04:21:28 UTC

Updated at

2022-09-06 04:21:28 UTC

NP-MRD ID

NP0225593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate

Description

4-(Methoxycarbonyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group. 4-(Methoxycarbonyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505512D          

 28 31  0  0  0  0            999 V2000
    5.0309   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -6.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    0.7145   -0.4125    0.0000 N   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
    1.4289    0.8250    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 N   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
    2.1434   -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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
    4.6274    2.5360   -2.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.4494   -1.5732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    0.5348   -1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    0.6683   -1.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -0.5660   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -1.4541    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487   -2.4860    0.9901 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895   -2.6809    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -1.8371    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -0.7932    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    0.0045   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.0225    0.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -0.3984    0.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1081   -0.6558   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -1.4266   -1.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -0.0418    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246    0.7746    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    1.3974    1.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779    1.2444    0.7980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4411    2.6114    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899    0.3464   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408    0.1257   -1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9178   -0.6901   -2.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -1.2919   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.0841   -1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5791   -0.2616   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.8151    1.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5524   -1.0180    2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    2.3600   -3.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    2.7795   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    3.4117   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -1.2933   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   -3.5053    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.3161   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.8898    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -1.6703   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    0.9419    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    2.0475    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    0.8141    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8511    3.0998    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377    2.4710   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    3.2787    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839    0.5972   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -1.9493   -3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -1.6096   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.8372    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -1.3186    3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.0571    3.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    0.0637    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  1  0
 10  5  1  0
 26 16  1  0
 27  9  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  8 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  6
 17 37  1  0
 18 38  1  0
 19 39  1  1
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  1
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END


  Mrv1533004201505512D          

 28 31  0  0  0  0            999 V2000
    5.0309   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -6.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -6.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    0.7145   -0.4125    0.0000 N   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
    1.4289    0.8250    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 N   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
    2.1434   -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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CN=CC2=C1CC(OC(=O)C1=CNC(C)C3=CN=CC=C13)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O4/c1-11-15-7-23-9-17(20(25)27-3)14(15)6-19(11)28-21(26)18-10-24-12(2)16-8-22-5-4-13(16)18/h4-5,7-12,19,24H,6H2,1-3H3

> <INCHI_KEY>
VPKQJEIHIRHOKN-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O4

> <MOLECULAR_WEIGHT>
379.416

> <EXACT_MASS>
379.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.57441643425305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(methoxycarbonyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.9989466499999997

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.923409884797167

> <JCHEM_PKA_STRONGEST_BASIC>
3.1076245519174983

> <JCHEM_POLAR_SURFACE_AREA>
90.41000000000001

> <JCHEM_REFRACTIVITY>
102.42629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methoxycarbonyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       9.391 -11.967   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.851 -11.967   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.081 -10.633   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.851  -9.300   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.541 -10.633   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.771 -11.967   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.231 -11.967   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.461 -10.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.291  -7.359   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.247  -7.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5    9                                                  
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   18   23                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
4-(Methoxycarbonyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₁N₃O₄

Average Mass

379.4160 Da

Monoisotopic Mass

379.15321 Da

IUPAC Name

4-(methoxycarbonyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate

Traditional Name

4-(methoxycarbonyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CN=CC2=C1CC(OC(=O)C1=CNC(C)C3=CN=CC=C13)C2C

InChI Identifier

InChI=1S/C21H21N3O4/c1-11-15-7-23-9-17(20(25)27-3)14(15)6-19(11)28-21(26)18-10-24-12(2)16-8-22-5-4-13(16)18/h4-5,7-12,19,24H,6H2,1-3H3

InChI Key

VPKQJEIHIRHOKN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. Naphthyridine carboxylic acids and derivatives are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridine carboxylic acids and derivatives

Alternative Parents

Substituents

Naphthyridine carboxylic acid
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aralkylamine
Dicarboxylic acid or derivatives
Pyridine
Heteroaromatic compound
Methyl ester
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.66	ALOGPS
logP	2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.92	ChemAxon
pKa (Strongest Basic)	3.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.43 m³·mol⁻¹	ChemAxon
Polarizability	39.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13857104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate (NP0225593)

MOL for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

3D MOL for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

3D SDF for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

3D-SDF for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

PDB for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

3D PDB for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

SMILES for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

INCHI for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

Structure for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)

3D Structure for NP0225593 (4-(methoxycarbonyl)-7-methyl-5h,6h,7h-cyclopenta[c]pyridin-6-yl 1-methyl-1,2-dihydro-2,7-naphthyridine-4-carboxylate)