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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:16 UTC

Update Date

2020-02-26 21:39:09 UTC

HMDB ID

HMDB0013865

Secondary Accession Numbers

HMDB13865

Metabolite Identification

Common Name

CGP72383

Description

CGP72383 belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on CGP72383.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305171802182D          

 38 42  0  0  0  0            999 V2000
    6.1419   -6.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -7.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -9.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985  -11.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841  -11.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841  -12.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696  -11.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 36  2  0  0  0  0
 16 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END

HMDB0013865
     RDKit          3D
CGP72383
 71 75  0  0  0  0  0  0  0  0999 V2000
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    3.5151    1.9663   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9879    0.1286   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733   -0.0843   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 71  1  0
M  END


  Mrv1652305171802182D          

 38 42  0  0  0  0            999 V2000
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 21 36  2  0  0  0  0
 16 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013865

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N7O2/c1-21-5-10-25(18-27(21)34-29-30-12-11-26(33-29)24-4-3-17-38-31-19-24)32-28(37)23-8-6-22(7-9-23)20-36-15-13-35(2)14-16-36/h3-12,18-19,31H,13-17,20H2,1-2H3,(H,32,37)(H,30,33,34)

> <INCHI_KEY>
NNACDCXPEQXEMT-UHFFFAOYSA-N

> <FORMULA>
C29H33N7O2

> <MOLECULAR_WEIGHT>
511.63

> <EXACT_MASS>
511.269573331

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.3728672014606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.008244270333335

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.645840591011677

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.686525100397759

> <JCHEM_PKA_STRONGEST_BASIC>
7.842427565396499

> <JCHEM_POLAR_SURFACE_AREA>
94.65

> <JCHEM_REFRACTIVITY>
164.12519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013865
     RDKit          3D
CGP72383
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.8054   -4.7219    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -3.9088    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -4.4662    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -3.8053    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -2.5023    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.8629   -0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -0.4914   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.3182    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.0531   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.3834   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    1.9663   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    1.1989   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    1.7565   -2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.5025   -1.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    0.1286   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733   -0.0843   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    0.8067    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    0.7488    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.1780    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    2.3824   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -0.1229   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -0.7040   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -1.9415    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -2.5978    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -2.0815    0.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -0.8096    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.0671    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    1.2908   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059    1.6613   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914    0.7609    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975    1.1701    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605    0.2574    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9597    0.3616    1.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7328    1.4487    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5520    2.0669   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3419    2.9379   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970    2.5019    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.4445    0.6867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -5.7693    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -4.3730    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -4.7316    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -5.4945    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -4.2874    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -2.4624   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    1.9743   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    3.0091   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    2.8529   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.2148   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050   -0.4074   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -0.3864   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -0.0429   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -1.1245    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899   -0.2641    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    1.0065    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    1.4476    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664    2.6804    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649    2.7052   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    3.4349   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.3080    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -0.7761   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -1.7416   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.9444    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -2.7260    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.9578   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.6450   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0927   -0.6898    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4608   -0.4796    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4262    2.6065   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3145    1.2407   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4259    3.9726   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3175    3.2417   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 30 38  2  0
 24  2  1  0
 38 26  1  0
 22  9  1  0
 37 31  1  0
 20 14  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 28 64  1  0
 29 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      11.465 -12.859   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.465 -14.399   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      12.799 -15.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.799 -16.709   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.465 -17.479   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.465 -19.019   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.131 -19.789   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.131 -21.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.798 -22.099   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.464 -21.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.464 -19.789   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.798 -19.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.130 -22.099   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.130 -23.639   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.797 -21.329   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.463 -22.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.463 -23.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.129 -24.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.796 -23.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.538 -24.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.796 -22.099   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -0.538 -21.329   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.872 -22.099   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.872 -23.639   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.205 -24.409   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.539 -23.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.539 -22.099   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.205 -21.329   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.873 -21.329   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.145 -22.197   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -8.617 -21.743   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      -9.180 -20.309   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.410 -18.975   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.887 -18.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.758 -19.793   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.129 -21.329   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.131 -16.709   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.131 -15.169   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   29                                                       
CONECT   36   21   16                                                       
CONECT   37    5   38                                                       
CONECT   38   37    2                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0013865
HETATM    1  C1  UNL     1      -3.805  -4.722   1.937  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.688  -3.909   1.400  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.441  -4.466   1.366  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.353  -3.805   0.894  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.509  -2.502   0.422  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.642  -1.863  -0.077  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.782  -0.491  -0.266  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.122   0.318   0.004  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.050   0.053  -0.810  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.361   1.383  -0.610  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.515   1.966  -1.089  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.418   1.199  -1.806  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.682   1.756  -2.351  1.00  0.00           C  
HETATM   14  N2  UNL     1       6.737   1.503  -1.431  1.00  0.00           N  
HETATM   15  C12 UNL     1       6.988   0.129  -1.149  1.00  0.00           C  
HETATM   16  C13 UNL     1       8.273  -0.084  -0.376  1.00  0.00           C  
HETATM   17  N3  UNL     1       8.404   0.807   0.735  1.00  0.00           N  
HETATM   18  C14 UNL     1       9.805   0.749   1.165  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.099   2.178   0.463  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.833   2.382  -0.314  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.123  -0.123  -2.013  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.946  -0.704  -1.521  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.783  -1.942   0.460  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.883  -2.598   0.933  1.00  0.00           C  
HETATM   25  N4  UNL     1      -4.175  -2.081   0.992  1.00  0.00           N  
HETATM   26  C21 UNL     1      -4.590  -0.810   0.572  1.00  0.00           C  
HETATM   27  N5  UNL     1      -3.742   0.067   0.054  1.00  0.00           N  
HETATM   28  C22 UNL     1      -4.059   1.291  -0.372  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.406   1.661  -0.254  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.291   0.761   0.281  1.00  0.00           C  
HETATM   31  C25 UNL     1      -7.697   1.170   0.403  1.00  0.00           C  
HETATM   32  C26 UNL     1      -8.561   0.257   0.889  1.00  0.00           C  
HETATM   33  N6  UNL     1      -9.960   0.362   1.116  1.00  0.00           N  
HETATM   34  O2  UNL     1     -10.733   1.449   0.939  1.00  0.00           O  
HETATM   35  C27 UNL     1     -10.552   2.067  -0.290  1.00  0.00           C  
HETATM   36  C28 UNL     1      -9.342   2.938  -0.294  1.00  0.00           C  
HETATM   37  C29 UNL     1      -8.097   2.502   0.019  1.00  0.00           C  
HETATM   38  N7  UNL     1      -5.905  -0.445   0.687  1.00  0.00           N  
HETATM   39  H1  UNL     1      -3.499  -5.769   2.033  1.00  0.00           H  
HETATM   40  H2  UNL     1      -4.123  -4.373   2.942  1.00  0.00           H  
HETATM   41  H3  UNL     1      -4.674  -4.732   1.220  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.291  -5.495   1.733  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.622  -4.287   0.884  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.476  -2.462  -0.333  1.00  0.00           H  
HETATM   45  H7  UNL     1       1.631   1.974  -0.042  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.753   3.009  -0.930  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.552   2.853  -2.553  1.00  0.00           H  
HETATM   48  H10 UNL     1       5.914   1.215  -3.305  1.00  0.00           H  
HETATM   49  H11 UNL     1       7.105  -0.407  -2.113  1.00  0.00           H  
HETATM   50  H12 UNL     1       6.130  -0.386  -0.623  1.00  0.00           H  
HETATM   51  H13 UNL     1       9.134  -0.043  -1.071  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.244  -1.124   0.022  1.00  0.00           H  
HETATM   53  H15 UNL     1      10.090  -0.264   1.519  1.00  0.00           H  
HETATM   54  H16 UNL     1      10.498   1.006   0.340  1.00  0.00           H  
HETATM   55  H17 UNL     1      10.004   1.448   1.999  1.00  0.00           H  
HETATM   56  H18 UNL     1       7.966   2.680   1.464  1.00  0.00           H  
HETATM   57  H19 UNL     1       8.965   2.705  -0.001  1.00  0.00           H  
HETATM   58  H20 UNL     1       6.870   3.435  -0.707  1.00  0.00           H  
HETATM   59  H21 UNL     1       5.953   2.308   0.337  1.00  0.00           H  
HETATM   60  H22 UNL     1       4.775  -0.776  -2.560  1.00  0.00           H  
HETATM   61  H23 UNL     1       2.734  -1.742  -1.699  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.872  -0.944   0.081  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.952  -2.726   1.408  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.317   1.958  -0.785  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.618   2.645  -0.612  1.00  0.00           H  
HETATM   66  H28 UNL     1      -8.093  -0.690   1.134  1.00  0.00           H  
HETATM   67  H29 UNL     1     -10.461  -0.480   1.455  1.00  0.00           H  
HETATM   68  H30 UNL     1     -11.426   2.607  -0.648  1.00  0.00           H  
HETATM   69  H31 UNL     1     -10.315   1.241  -1.023  1.00  0.00           H  
HETATM   70  H32 UNL     1      -9.426   3.973  -0.554  1.00  0.00           H  
HETATM   71  H33 UNL     1      -7.318   3.242  -0.013  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   24
CONECT    3    4   42
CONECT    4    5    5   43
CONECT    5    6   23
CONECT    6    7   44
CONECT    7    8    8    9
CONECT    9   10   10   22
CONECT   10   11   45
CONECT   11   12   12   46
CONECT   12   13   21
CONECT   13   14   47   48
CONECT   14   15   20
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   19
CONECT   18   53   54   55
CONECT   19   20   56   57
CONECT   20   58   59
CONECT   21   22   22   60
CONECT   22   61
CONECT   23   24   24   62
CONECT   24   25
CONECT   25   26   63
CONECT   26   27   27   38
CONECT   27   28
CONECT   28   29   29   64
CONECT   29   30   65
CONECT   30   31   38   38
CONECT   31   32   32   37
CONECT   32   33   66
CONECT   33   34   67
CONECT   34   35
CONECT   35   36   68   69
CONECT   36   37   37   70
CONECT   37   71
END

HMDB0013865
     RDKit          3D
CGP72383
 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.8054   -4.7219    1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882   -3.9088    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -4.4662    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -3.8053    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -2.5023    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.8629   -0.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -0.4914   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.3182    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    0.0531   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606    1.3834   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    1.9663   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    1.1989   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    1.7565   -2.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.5025   -1.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    0.1286   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733   -0.0843   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    0.8067    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    0.7488    1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.1780    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    2.3824   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228   -0.1229   -2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -0.7040   -1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -1.9415    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -2.5978    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1748   -2.0815    0.9919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -0.8096    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.0671    0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    1.2908   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059    1.6613   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2914    0.7609    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975    1.1701    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5605    0.2574    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9597    0.3616    1.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7328    1.4487    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5520    2.0669   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3419    2.9379   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970    2.5019    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9052   -0.4445    0.6867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -5.7693    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -4.3730    2.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -4.7316    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -5.4945    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -4.2874    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -2.4624   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    1.9743   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    3.0091   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    2.8529   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.2148   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050   -0.4074   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -0.3864   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -0.0429   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -1.1245    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0899   -0.2641    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    1.0065    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    1.4476    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664    2.6804    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649    2.7052   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    3.4349   -0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.3080    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -0.7761   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -1.7416   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723   -0.9444    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -2.7260    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.9578   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.6450   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0927   -0.6898    1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4608   -0.4796    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4262    2.6065   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3145    1.2407   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4259    3.9726   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3175    3.2417   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 12 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 30 38  2  0
 24  2  1  0
 38 26  1  0
 22  9  1  0
 37 31  1  0
 20 14  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  4 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 28 64  1  0
 29 65  1  0
 32 66  1  0
 33 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₃N₇O₂

Average Molecular Weight

511.63

Monoisotopic Molecular Weight

511.269573331

IUPAC Name

N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Traditional Name

N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC1

InChI Identifier

InChI=1S/C29H33N7O2/c1-21-5-10-25(18-27(21)34-29-30-12-11-26(33-29)24-4-3-17-38-31-19-24)32-28(37)23-8-6-22(7-9-23)20-36-15-13-35(2)14-16-36/h3-12,18-19,31H,13-17,20H2,1-2H3,(H,32,37)(H,30,33,34)

InChI Key

NNACDCXPEQXEMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Diaminotoluene
Benzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Phenylmethylamine
Benzylamine
Benzoyl
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
Toluene
Aminopyrimidine
Ortho-oxazepine
Pyrimidine
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	3.48	ALOGPS
logP	4.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.13 m³·mol⁻¹	ChemAxon
Polarizability	57.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.416	30932474
DeepCCS	[M-H]-	216.02	30932474
DeepCCS	[M-2H]-	248.903	30932474
DeepCCS	[M+Na]+	224.328	30932474
AllCCS	[M+H]+	227.0	32859911
AllCCS	[M+H-H2O]+	225.3	32859911
AllCCS	[M+NH4]+	228.6	32859911
AllCCS	[M+Na]+	229.0	32859911
AllCCS	[M-H]-	214.6	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.69 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4365 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	62.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1261.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	154.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	341.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	423.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	329.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	888.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	197.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	923.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	241.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	406.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	135.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CGP72383	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC1	6066.1	Standard polar	33892256
CGP72383	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC1	4635.2	Standard non polar	33892256
CGP72383	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CNOCC=C3)=C2)CC1	5213.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CGP72383,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N1	4725.1	Semi standard non polar	33892256
CGP72383,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N1	3126.8	Standard non polar	33892256
CGP72383,1TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N1	7268.3	Standard polar	33892256
CGP72383,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C	4730.0	Semi standard non polar	33892256
CGP72383,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C	3511.8	Standard non polar	33892256
CGP72383,1TMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C	7252.7	Standard polar	33892256
CGP72383,1TMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1	4856.6	Semi standard non polar	33892256
CGP72383,1TMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1	3359.5	Standard non polar	33892256
CGP72383,1TMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1	6660.6	Standard polar	33892256
CGP72383,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C	4515.1	Semi standard non polar	33892256
CGP72383,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C	3344.5	Standard non polar	33892256
CGP72383,2TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C	7118.3	Standard polar	33892256
CGP72383,2TMS,isomer #2	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1	4629.1	Semi standard non polar	33892256
CGP72383,2TMS,isomer #2	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1	3050.5	Standard non polar	33892256
CGP72383,2TMS,isomer #2	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1	6463.6	Standard polar	33892256
CGP72383,2TMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C	4649.6	Semi standard non polar	33892256
CGP72383,2TMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C	3312.9	Standard non polar	33892256
CGP72383,2TMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C	6409.1	Standard polar	33892256
CGP72383,3TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C	4437.4	Semi standard non polar	33892256
CGP72383,3TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C	3235.2	Standard non polar	33892256
CGP72383,3TMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C)OCC=C2)=N1)[Si](C)(C)C	6172.1	Standard polar	33892256
CGP72383,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N1	4892.2	Semi standard non polar	33892256
CGP72383,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N1	3374.6	Standard non polar	33892256
CGP72383,1TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CNOCC=C2)=N1	7372.7	Standard polar	33892256
CGP72383,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C	4904.2	Semi standard non polar	33892256
CGP72383,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C	3742.9	Standard non polar	33892256
CGP72383,1TBDMS,isomer #2	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C	7344.1	Standard polar	33892256
CGP72383,1TBDMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1	5006.6	Semi standard non polar	33892256
CGP72383,1TBDMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1	3527.1	Standard non polar	33892256
CGP72383,1TBDMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1	6804.2	Standard polar	33892256
CGP72383,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C	4854.2	Semi standard non polar	33892256
CGP72383,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C	3891.1	Standard non polar	33892256
CGP72383,2TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CNOCC=C2)=N1)[Si](C)(C)C(C)(C)C	7234.6	Standard polar	33892256
CGP72383,2TBDMS,isomer #2	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1	4925.6	Semi standard non polar	33892256
CGP72383,2TBDMS,isomer #2	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1	3538.5	Standard non polar	33892256
CGP72383,2TBDMS,isomer #2	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1NC1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1	6610.5	Standard polar	33892256
CGP72383,2TBDMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C	4978.7	Semi standard non polar	33892256
CGP72383,2TBDMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C	3790.0	Standard non polar	33892256
CGP72383,2TBDMS,isomer #3	CC1=CC=C(NC(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C	6527.3	Standard polar	33892256
CGP72383,3TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C	4875.2	Semi standard non polar	33892256
CGP72383,3TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C	3883.0	Standard non polar	33892256
CGP72383,3TBDMS,isomer #1	CC1=CC=C(N(C(=O)C2=CC=C(CN3CCN(C)CC3)C=C2)[Si](C)(C)C(C)(C)C)C=C1N(C1=NC=CC(C2=CN([Si](C)(C)C(C)(C)C)OCC=C2)=N1)[Si](C)(C)C(C)(C)C	6276.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-002f-9000000000-06fa1f552554eb929a54	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0006-9000000000-8ea252b3301613570d5c	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0006-9000000000-4328d076a4cc5022d4a7	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0udi-9000000000-7f105779e8c3a49c8430	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0006-9000000000-5d0a15a022bf60e47d87	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0006-9000000000-5d0a15a022bf60e47d87	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0006-9000000000-c53118ac093be355768c	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0006-9000000000-d431e923e728d9836ccd	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0006-9000000000-73b2be810a8ebc21d07c	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - CGP72383 EI-B (Non-derivatized)	splash10-0udi-9000000000-0fa72f2b44366c03bdf8	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002f-9000000000-c08de900a2a539c54e9d	2018-05-25	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 10V, Positive-QTOF	splash10-03di-0350890000-0e896e3f4eadfcf40ecd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 20V, Positive-QTOF	splash10-02t9-9881610000-8b20324ee4b98620434d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 40V, Positive-QTOF	splash10-014i-2943100000-e31309c56e605aa3bb9b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 10V, Negative-QTOF	splash10-01q9-1100950000-80fc34b915ac32fdd813	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 20V, Negative-QTOF	splash10-0gvk-4121910000-3490d57fde1d7437a67e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 40V, Negative-QTOF	splash10-0005-9241200000-4c3be02b8a936cd6c30e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 10V, Negative-QTOF	splash10-03di-0000090000-1a792c22feca0bae191e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 20V, Negative-QTOF	splash10-03di-0213970000-869d7326f0e28b13f0af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 40V, Negative-QTOF	splash10-0kai-1310900000-bddb79a4a06770e36773	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 10V, Positive-QTOF	splash10-03di-0000190000-8b6e2117d417642ef066	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 20V, Positive-QTOF	splash10-03di-0101910000-d14292bcbc2218d90942	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CGP72383 40V, Positive-QTOF	splash10-03k9-4633910000-86c3de4c9af5454d4d1b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000759

KNApSAcK ID

Not Available

Chemspider ID

74849509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159846

PDB ID

NBU

ChEBI ID

37808

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for CGP72383 (HMDB0013865)

MOL for HMDB0013865 (CGP72383)

3D MOL for HMDB0013865 (CGP72383)

3D SDF for HMDB0013865 (CGP72383)

3D-SDF for HMDB0013865 (CGP72383)

PDB for HMDB0013865 (CGP72383)

3D PDB for HMDB0013865 (CGP72383)

SMILES for HMDB0013865 (CGP72383)

INCHI for HMDB0013865 (CGP72383)

Structure for HMDB0013865 (CGP72383)

3D Structure for HMDB0013865 (CGP72383)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra