NP-MRD: Showing NP-Card for 2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid (NP0194646)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 12:20:47 UTC

Updated at

2022-09-04 12:20:47 UTC

NP-MRD ID

NP0194646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid

Description

2-{Hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. Based on a literature review very few articles have been published on 2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214202D          

 31 33  0  0  0  0            999 V2000
    1.4628    8.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    8.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    8.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    7.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    7.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    7.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    5.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    6.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    3.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    5.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    7.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    6.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    7.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    7.3537    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  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
 10 11  2  0  0  0  0
 11 12  1  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
 15 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  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  5 31  2  0  0  0  0
  9 31  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -7.6458    2.9075   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358    1.8229   -0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543    0.5030   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4061    0.3407   -0.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446   -0.6202   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7772   -1.9028   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -3.0178   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -2.7962    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0672   -1.5205    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461   -1.3330    0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -0.1116    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    0.0208    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -1.2359    0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2244   -1.7751    1.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -1.1497    0.3417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7704   -0.5901   -1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -0.4797   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.4126   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449    0.4185   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194    1.2554    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    0.7482    1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    1.1700   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -2.5155    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422   -3.0815   -0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -3.1955    1.6905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.2877    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    2.4032    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445    2.2340    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.9760    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    0.8056    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -0.4170    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6923    2.5948    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    3.3697   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136    3.6591    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476   -2.0605   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -4.0260   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442   -3.6495    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -1.9555   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.9950    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -0.4537    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -1.3402   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    0.3646   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -1.4141   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    0.0818   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    0.0859    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.4686   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -0.6284   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.8124   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    2.3243    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377    0.7882    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658    1.3893    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -0.3221    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.5814    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686    1.6990   -1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0216    0.0874   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -2.9561    2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    1.4163    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    3.4047    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    3.1098    0.3902 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 31  2  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 15 23  1  0
 23 25  1  0
 23 24  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
  9 31  1  0
 11 29  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 28 59  1  0
 27 58  1  0
 26 57  1  0
 13 38  1  6
 14 39  1  0
 15 40  1  1
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 25 56  1  0
  8 37  1  0
  7 36  1  0
  6 35  1  0
M  END


  Mrv1652309042214202D          

 31 33  0  0  0  0            999 V2000
    1.4628    8.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    8.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    8.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    7.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    7.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    7.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    5.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628    6.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3980    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    3.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    5.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    7.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    6.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    7.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    7.3537    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  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
 10 11  2  0  0  0  0
 11 12  1  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
 15 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  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  5 31  2  0  0  0  0
  9 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2N=C3C=CC=C(C(O)C(CCCCC(C)C)C(O)=O)C3=NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O5/c1-14(2)8-4-5-9-17(23(28)29)22(27)15-10-6-12-18-20(15)25-19-13-7-11-16(21(19)26-18)24(30)31-3/h6-7,10-14,17,22,27H,4-5,8-9H2,1-3H3,(H,28,29)

> <INCHI_KEY>
FNSRQTYQIYLNST-UHFFFAOYSA-N

> <FORMULA>
C24H28N2O5

> <MOLECULAR_WEIGHT>
424.497

> <EXACT_MASS>
424.19982201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.76312068829121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid

> <JCHEM_LOGP>
5.123994789

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.141956064559622

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3511326668383195

> <JCHEM_PKA_STRONGEST_BASIC>
-0.35236890874539817

> <JCHEM_POLAR_SURFACE_AREA>
109.61000000000001

> <JCHEM_REFRACTIVITY>
114.58009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.731  15.473   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.739  16.637   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.251  16.346   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.259  17.510   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.755  14.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.267  14.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.771  13.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.763  11.981   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.251  12.272   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.243  11.108   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.731  11.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.722  10.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.227   8.779   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.739   8.488   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.218   7.615   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.294   7.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.302   6.742   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.814   7.033   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.822   5.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.343   4.996   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.839   7.615   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.722   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.235   5.869   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.714   4.996   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.210  10.525   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.294  11.981   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.714  13.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.227  12.854   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.235  14.018   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       4.747  13.727   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   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   11   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoate	Generator

Chemical Formula

C₂₄H₂₈N₂O₅

Average Mass

424.4970 Da

Monoisotopic Mass

424.19982 Da

IUPAC Name

2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid

Traditional Name

2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2N=C3C=CC=C(C(O)C(CCCCC(C)C)C(O)=O)C3=NC2=CC=C1

InChI Identifier

InChI=1S/C24H28N2O5/c1-14(2)8-4-5-9-17(23(28)29)22(27)15-10-6-12-18-20(15)25-19-13-7-11-16(21(19)26-18)24(30)31-3/h6-7,10-14,17,22,27H,4-5,8-9H2,1-3H3,(H,28,29)

InChI Key

FNSRQTYQIYLNST-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 phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Beta-hydroxy acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
Pyrazine
Hydroxy acid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Secondary alcohol
Carboxylic acid ester
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	5.12	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.58 m³·mol⁻¹	ChemAxon
Polarizability	46.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

162851050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid (NP0194646)

MOL for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

3D MOL for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

3D SDF for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

3D-SDF for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

PDB for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

3D PDB for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

SMILES for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

INCHI for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

Structure for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)

3D Structure for NP0194646 (2-{hydroxy[6-(methoxycarbonyl)phenazin-1-yl]methyl}-7-methyloctanoic acid)