NP-MRD: Showing NP-Card for 7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one (NP0319206)

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Record Information

Version

2.0

Created at

2022-09-11 20:07:27 UTC

Updated at

2022-09-11 20:07:27 UTC

NP-MRD ID

NP0319206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one

Description

AC1NOJSX belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. AC1NOJSX is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500422D          

 25 28  0  0  0  0            999 V2000
    1.6820   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -4.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    6.2585   -1.2339    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.8938    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -1.2283    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    0.1516    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    0.7820    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.0137    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -1.3499   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.9977   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -3.3870   -0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.6710   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283   -0.0722   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.5490   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   -0.2041   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184   -1.6694   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7956   -2.2573   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -2.2731    0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    0.5094   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    1.8627   -0.2456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952    2.5628   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    1.9171   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    2.6032    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    3.8651    0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.0111    0.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    2.8756    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    2.2391    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009   -1.8964   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703   -0.9297    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177   -0.3085   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962    0.7160    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -1.9957   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.9488   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355   -1.1309   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -1.9578   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -3.3616   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -1.9845    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -1.9558   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -2.1572    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -0.0390   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    3.6360   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    3.7263   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.4025    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    2.6377   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    2.5007    1.2197 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  8  3  1  0
 23 10  1  0
 25  5  1  0
 20 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 17 38  1  0
 19 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 14 33  1  6
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
M  END


  Mrv1533004181500422D          

 25 28  0  0  0  0            999 V2000
    1.6820   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530   -4.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C1=CC3=C(C=NC=C3C(=O)N1CC2)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3

> <INCHI_KEY>
HDIPTJUHEOGXQC-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O4

> <MOLECULAR_WEIGHT>
338.363

> <EXACT_MASS>
338.126657068

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83328034751845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-11,13-dihydro-10H-2,12-diazatetraphen-13-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.8560150816666671

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.315083696210738

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.173201320473604

> <JCHEM_PKA_STRONGEST_BASIC>
3.576619130815913

> <JCHEM_POLAR_SURFACE_AREA>
82.89

> <JCHEM_REFRACTIVITY>
94.8471

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       3.140  -5.887   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.644  -4.432   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.197  -1.813   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.238  -3.559   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.717  -6.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.205  -7.051   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.726  -7.924   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.660  -6.760   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    8   22                                                  
CONECT   22   21    5   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈N₂O₄

Average Mass

338.3630 Da

Monoisotopic Mass

338.12666 Da

IUPAC Name

7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-11,13-dihydro-10H-2,12-diazatetraphen-13-one

Traditional Name

7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C1=CC3=C(C=NC=C3C(=O)N1CC2)C(C)O

InChI Identifier

InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3

InChI Key

HDIPTJUHEOGXQC-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 naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridines

Alternative Parents

Substituents

Naphthyridine
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyridinone
Benzenoid
Pyridine
Heteroaromatic compound
Lactam
Secondary alcohol
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organic oxygen compound
Aromatic alcohol
Organic nitrogen compound
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	1.44	ALOGPS
logP	0.86	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.85 m³·mol⁻¹	ChemAxon
Polarizability	35.83 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

5089477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one (NP0319206)

MOL for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

3D MOL for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

3D SDF for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

3D-SDF for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

PDB for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

3D PDB for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

SMILES for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

INCHI for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

Structure for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)

3D Structure for NP0319206 (7-hydroxy-4-(1-hydroxyethyl)-8-methoxy-10,11-dihydro-2,12-diazatetraphen-13-one)