NP-MRD: Showing NP-Card for n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid (NP0238158)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 21:30:07 UTC

Updated at

2022-09-06 21:30:07 UTC

NP-MRD ID

NP0238158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid

Description

N-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]Trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on N-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]Trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223302D          

 30 33  0  0  0  0            999 V2000
    8.1702    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    2.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    1.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    1.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    1.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136    2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  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
  8 12  1  0  0  0  0
 11 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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 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
 21 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 15 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.0816    2.2926    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384    1.2302    2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824   -0.1452    1.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6268   -0.2332    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -0.5772    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -1.8445    0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2169    0.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -0.2183    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.4221    0.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.4811   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.2359   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    0.5204   -0.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    0.3142   -1.9322 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0904    1.8118   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.2791   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    0.4047   -1.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754   -0.4839   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -0.1012   -0.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -0.2065    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627   -0.7283    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5799    0.2297    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364    0.1226    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5443    0.5444    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2252    1.0746    0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5614    1.1850   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2610    0.7616   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297   -1.7293   -1.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.6246   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -2.7354   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788   -2.6896   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    1.8978    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0148    2.8611    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889    2.9995    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    1.4749    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    1.1948    2.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -0.8360    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5381    0.1293    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723    0.3515   -0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2984    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096   -1.9306   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.5122   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    0.0810   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    2.2848   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    2.2176   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    2.0528   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    1.4458   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.7028    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7698   -0.2789    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0647    0.4603    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2525    1.3970    0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243    1.6018   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408    0.8416   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -3.6740   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0616   -2.7199   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -3.5760   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -2.7607    0.4238 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
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 28 27  1  0
 27 17  2  0
 17 16  1  0
 17 18  1  0
 18 19  2  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  8  1  0
 16 15  1  0
 26 21  1  0
 30 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  1
  4 37  1  0
  4 38  1  0
  4 39  1  0
  6 40  1  0
 12 41  1  0
 13 42  1  6
 14 43  1  0
 14 44  1  0
 14 45  1  0
 29 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 16 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END


  Mrv1652309062223302D          

 30 33  0  0  0  0            999 V2000
    8.1702    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    2.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    1.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    1.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    1.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    1.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8761    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    2.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279    0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416    2.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136    2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  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
  8 12  1  0  0  0  0
 11 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
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 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
 21 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 15 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)=NC1=NC2=C(N1)C(C)C1=C(CC2)N=C(N1)N=C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N6O2/c1-4-12(2)19(29)27-21-23-15-10-11-16-18(13(3)17(15)25-21)26-22(24-16)28-20(30)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H2,23,25,27,29)(H2,24,26,28,30)

> <INCHI_KEY>
IQLKTYKQMWNGPV-UHFFFAOYSA-N

> <FORMULA>
C22H26N6O2

> <MOLECULAR_WEIGHT>
406.49

> <EXACT_MASS>
406.211724101

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.265419643993546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0^{3,7}]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid

> <JCHEM_LOGP>
4.615339425426613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.453245677615297

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.767864541651307

> <JCHEM_PKA_STRONGEST_BASIC>
3.582374475847215

> <JCHEM_POLAR_SURFACE_AREA>
122.54

> <JCHEM_REFRACTIVITY>
118.2289

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0^{3,7}]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      15.251   4.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.750   4.643   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.702   3.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.156   2.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.201   3.857   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.747   5.328   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      10.153   2.728   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.652   3.071   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.047   4.487   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.513   4.349   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.170   2.847   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.492   2.057   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.783   2.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.783   0.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.395   2.847   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.073   2.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.913   3.071   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.588   2.728   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.635   3.857   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.182   5.328   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.137   3.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.591   2.043   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.092   1.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.140   2.829   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.686   4.300   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.184   4.643   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.519   4.487   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.052   4.349   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.013   5.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.553   5.553   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17   28                                                       
CONECT   28   27   15   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   10                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
N-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0,]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidate	Generator

Chemical Formula

C₂₂H₂₆N₆O₂

Average Mass

406.4900 Da

Monoisotopic Mass

406.21172 Da

IUPAC Name

N-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0^{3,7}]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid

Traditional Name

N-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0^{3,7}]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)=NC1=NC2=C(N1)C(C)C1=C(CC2)N=C(N1)N=C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H26N6O2/c1-4-12(2)19(29)27-21-23-15-10-11-16-18(13(3)17(15)25-21)26-22(24-16)28-20(30)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H2,23,25,27,29)(H2,24,26,28,30)

InChI Key

IQLKTYKQMWNGPV-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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Azole
Imidazole
Heteroaromatic compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	4.62	ChemAxon
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	3.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	122.54 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.23 m³·mol⁻¹	ChemAxon
Polarizability	46.27 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

85447701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid (NP0238158)

MOL for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

3D MOL for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

3D SDF for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

3D-SDF for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

PDB for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

3D PDB for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

SMILES for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

INCHI for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

Structure for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)

3D Structure for NP0238158 (n-{12-[(1-hydroxy-2-methylbutylidene)amino]-2-methyl-4,6,11,13-tetraazatricyclo[8.3.0.0³,⁷]trideca-1(10),3(7),5,11-tetraen-5-yl}benzenecarboximidic acid)