NP-MRD: Showing NP-Card for 5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid (NP0265563)

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Record Information

Version

2.0

Created at

2022-09-08 09:35:28 UTC

Updated at

2022-09-08 09:35:28 UTC

NP-MRD ID

NP0265563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid

Description

5-(3-Amino-3-carboxypropyl)-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid 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. 5-(3-Amino-3-carboxypropyl)-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522202D          

 27 29  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    2.8579    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
    2.1434   -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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
    2.1434   -2.8875    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   -3.7125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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  1  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
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.1417    0.1397   -1.2239 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.2735   -0.0236 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9303   -0.1765   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796   -0.5535    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -0.4113    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -1.5147    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -1.3887   -0.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.1246   -0.7031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4459    0.0489    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481   -1.2570    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791   -2.2176   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -2.5823   -0.5633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2524   -3.4912    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -4.5589    0.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -3.1719    1.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    1.0733   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8516    2.2194    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    3.4575   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714    3.2574   -0.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9992    4.2578    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    5.4640    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    3.8743    1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    1.9232   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.8930   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.6487    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573   -2.2883   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.2530    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    0.4065   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882   -0.6453   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    0.4394    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -0.8261   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.8492   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    0.0646    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -1.6145    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -2.4380    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -0.2633   -1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    0.5401    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    0.6862   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -1.1174    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435   -1.7154    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008   -1.7076   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -3.1720   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -3.1740   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -2.9288    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    1.4936   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    2.0506    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    2.3184    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    3.5986   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    4.3550    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    3.4467   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    3.9069    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -3.2502    1.4440 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
  8 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 23  1  0
 23 24  2  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
  2 25  1  0
 25 27  1  0
 25 26  2  0
 24  5  1  0
 12  7  1  0
 24 16  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  6
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  6
 15 44  1  0
 16 45  1  6
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  6
 22 51  1  0
 27 52  1  0
M  END


  Mrv1533004171522202D          

 27 29  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    2.8579    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
    2.1434   -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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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
    2.1434   -2.8875    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   -3.7125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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  1  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
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCC1=CN2C(CCCC2C(O)=O)C2CCC(N=C12)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O6/c19-11(16(22)23)6-4-9-8-21-13(2-1-3-14(21)18(26)27)10-5-7-12(17(24)25)20-15(9)10/h8,10-14H,1-7,19H2,(H,22,23)(H,24,25)(H,26,27)

> <INCHI_KEY>
SHGUDPYPHXWETM-UHFFFAOYSA-N

> <FORMULA>
C18H25N3O6

> <MOLECULAR_WEIGHT>
379.413

> <EXACT_MASS>
379.174335537

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.037316411402855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3-amino-3-carboxypropyl)-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-4.120178815361921

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2446346316413774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5355673183004162

> <JCHEM_PKA_STRONGEST_BASIC>
9.528454694054384

> <JCHEM_POLAR_SURFACE_AREA>
153.52

> <JCHEM_REFRACTIVITY>
93.53219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-amino-3-carboxypropyl)-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   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       2.667   1.540   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20    5   16                                                  
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
5-(3-Amino-3-carboxypropyl)-1H,2H,3H,8H,9H,10H,11H,11ah,11BH-pyrido[2,1-F]1,6-naphthyridine-3,8-dicarboxylate	Generator

Chemical Formula

C₁₈H₂₅N₃O₆

Average Mass

379.4130 Da

Monoisotopic Mass

379.17434 Da

IUPAC Name

5-(3-amino-3-carboxypropyl)-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid

Traditional Name

5-(3-amino-3-carboxypropyl)-1H,2H,3H,8H,9H,10H,11H,11aH,11bH-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CCC1=CN2C(CCCC2C(O)=O)C2CCC(N=C12)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H25N3O6/c19-11(16(22)23)6-4-9-8-21-13(2-1-3-14(21)18(26)27)10-5-7-12(17(24)25)20-15(9)10/h8,10-14H,1-7,19H2,(H,22,23)(H,24,25)(H,26,27)

InChI Key

SHGUDPYPHXWETM-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
Alpha-amino acid
Alpha-amino acid or derivatives
Piperidinecarboxylic acid
Tricarboxylic acid or derivatives
Tetrahydropyridine
Piperidine
Amino acid or derivatives
Ketimine
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Enamine
Allylamine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Primary aliphatic amine
Organic oxide
Imine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Primary amine
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-2.2	ALOGPS
logP	-4.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.53 m³·mol⁻¹	ChemAxon
Polarizability	39.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid (NP0265563)

MOL for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

3D MOL for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

3D SDF for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

3D-SDF for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

PDB for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

3D PDB for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

SMILES for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

INCHI for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

Structure for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)

3D Structure for NP0265563 (5-(3-amino-3-carboxypropyl)-1h,2h,3h,8h,9h,10h,11h,11ah,11bh-pyrido[2,1-f]1,6-naphthyridine-3,8-dicarboxylic acid)