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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:49:55 UTC

Update Date

2021-09-26 22:50:43 UTC

HMDB ID

HMDB0243581

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile

Description

4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review very few articles have been published on 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(e)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309102122502D          

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 37 39  1  0  0  0  0
M  END

HMDB0243581
     RDKit          3D
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-en...
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M  END


  Mrv1652309102122502D          

 39 42  0  0  0  0            999 V2000
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   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 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
 17 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  3  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243581

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(NCC=CCN(C)C)C=C2C(NC3=CC(Cl)=C(OCC4=CC=CC=N4)C=C3)=C(C=NC2=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C30H31ClN6O2/c1-4-38-29-17-26-24(16-27(29)34-13-7-8-14-37(2)3)30(21(18-32)19-35-26)36-22-10-11-28(25(31)15-22)39-20-23-9-5-6-12-33-23/h5-12,15-17,19,34H,4,13-14,20H2,1-3H3,(H,35,36)

> <INCHI_KEY>
ZNHPZUKZSNBOSQ-UHFFFAOYSA-N

> <FORMULA>
C30H31ClN6O2

> <MOLECULAR_WEIGHT>
543.07

> <EXACT_MASS>
542.219702

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.48595336286972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-6-{[4-(dimethylamino)but-2-en-1-yl]amino}-7-ethoxyquinoline-3-carbonitrile

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
4.679343438333334

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.730878928534327

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.062717023249707

> <JCHEM_PKA_STRONGEST_BASIC>
8.943783734036328

> <JCHEM_POLAR_SURFACE_AREA>
95.33

> <JCHEM_REFRACTIVITY>
157.13189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-6-{[4-(dimethylamino)but-2-en-1-yl]amino}-7-ethoxyquinoline-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243581
     RDKit          3D
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-en...
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.5931   -1.1777   -4.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    0.0924   -4.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0878   -3.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -0.7638   -2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -1.7139   -3.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -2.5786   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -3.5059   -3.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -4.3523   -3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -4.2524   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -5.1355   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -5.8700   -1.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -3.3154   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -3.1842    0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.3021    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -1.6326   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.7622   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -0.5517    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    0.3063    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    1.0148    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956    1.8639    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935    1.9222    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    2.6736    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8533    3.3864    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217    3.3013    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    2.5538   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -1.2160    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348   -0.8996    3.5201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.0817    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -2.4563   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.5298   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -0.6716   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.3033   -0.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    0.4412    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    1.5361    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    1.2630    2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    2.3217    3.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    2.0586    3.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.1530    3.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    1.9935    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -1.0020   -5.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -1.5910   -5.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.9873   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.9075   -4.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.3440   -5.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -1.8310   -4.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -5.0924   -4.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -3.6846    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -1.7988   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.2618   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3170    0.3501   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.6490   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.3574    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0560    2.7335    3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6388    3.9980    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4337    3.8690   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -2.5885    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -1.4776    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.9310   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -0.5162    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.7074    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    2.5663    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.2410    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    2.3791    4.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    3.2865    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    3.2173    4.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    2.9931    4.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    4.0899    3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    1.2502    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    2.9549    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.6862    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 31  4  1  0
 29  6  1  0
 28 14  1  0
 25 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  5 45  1  0
  8 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 30 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
 38 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM   29 Cl   UNK     0       8.002  -4.620   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
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                                                       
CONECT   28   27   23                                                       
CONECT   29   17                                                            
CONECT   30   12   31                                                       
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0243581
HETATM    1  C1  UNL     1       4.593  -1.178  -4.885  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.958   0.092  -4.443  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.448   0.088  -3.144  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.460  -0.764  -2.675  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.878  -1.714  -3.489  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.889  -2.579  -3.052  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.325  -3.506  -3.853  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.636  -4.352  -3.441  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.052  -4.252  -2.130  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.075  -5.136  -1.645  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.893  -5.870  -1.249  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.497  -3.315  -1.283  1.00  0.00           C  
HETATM   13  N3  UNL     1      -0.898  -3.184   0.062  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.971  -2.302   0.367  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.615  -1.633  -0.653  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.661  -0.762  -0.441  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.082  -0.552   0.859  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.119   0.306   1.116  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.815   1.015   0.123  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.896   1.864   0.735  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.994   1.922   2.100  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.960   2.674   2.697  1.00  0.00           C  
HETATM   23  C18 UNL     1      -8.853   3.386   1.902  1.00  0.00           C  
HETATM   24  C19 UNL     1      -8.722   3.301   0.554  1.00  0.00           C  
HETATM   25  N4  UNL     1      -7.761   2.554  -0.022  1.00  0.00           N  
HETATM   26  C20 UNL     1      -3.443  -1.216   1.877  1.00  0.00           C  
HETATM   27 CL1  UNL     1      -4.035  -0.900   3.520  1.00  0.00          CL  
HETATM   28  C21 UNL     1      -2.402  -2.082   1.656  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.494  -2.456  -1.742  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.043  -1.530  -0.902  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.031  -0.672  -1.353  1.00  0.00           C  
HETATM   32  N5  UNL     1       2.623   0.303  -0.504  1.00  0.00           N  
HETATM   33  C25 UNL     1       2.208   0.441   0.895  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.971   1.536   1.558  1.00  0.00           C  
HETATM   35  C27 UNL     1       3.725   1.263   2.608  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.486   2.322   3.278  1.00  0.00           C  
HETATM   37  N6  UNL     1       5.917   2.059   3.261  1.00  0.00           N  
HETATM   38  C29 UNL     1       6.572   3.153   3.945  1.00  0.00           C  
HETATM   39  C30 UNL     1       6.416   1.994   1.910  1.00  0.00           C  
HETATM   40  H1  UNL     1       5.666  -1.002  -5.094  1.00  0.00           H  
HETATM   41  H2  UNL     1       4.171  -1.591  -5.823  1.00  0.00           H  
HETATM   42  H3  UNL     1       4.527  -1.987  -4.115  1.00  0.00           H  
HETATM   43  H4  UNL     1       4.731   0.908  -4.478  1.00  0.00           H  
HETATM   44  H5  UNL     1       3.174   0.344  -5.204  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.172  -1.831  -4.530  1.00  0.00           H  
HETATM   46  H7  UNL     1      -1.066  -5.092  -4.132  1.00  0.00           H  
HETATM   47  H8  UNL     1      -0.465  -3.685   0.838  1.00  0.00           H  
HETATM   48  H9  UNL     1      -2.282  -1.799  -1.690  1.00  0.00           H  
HETATM   49  H10 UNL     1      -4.133  -0.262  -1.279  1.00  0.00           H  
HETATM   50  H11 UNL     1      -6.317   0.350  -0.610  1.00  0.00           H  
HETATM   51  H12 UNL     1      -5.077   1.649  -0.422  1.00  0.00           H  
HETATM   52  H13 UNL     1      -6.283   1.357   2.701  1.00  0.00           H  
HETATM   53  H14 UNL     1      -8.056   2.734   3.780  1.00  0.00           H  
HETATM   54  H15 UNL     1      -9.639   3.998   2.335  1.00  0.00           H  
HETATM   55  H16 UNL     1      -9.434   3.869  -0.065  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.918  -2.589   2.457  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.694  -1.478   0.123  1.00  0.00           H  
HETATM   58  H19 UNL     1       3.361   0.931  -0.876  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.412  -0.516   1.411  1.00  0.00           H  
HETATM   60  H21 UNL     1       1.137   0.707   0.956  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.929   2.566   1.201  1.00  0.00           H  
HETATM   62  H23 UNL     1       3.768   0.241   2.963  1.00  0.00           H  
HETATM   63  H24 UNL     1       4.190   2.379   4.341  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.317   3.286   2.792  1.00  0.00           H  
HETATM   65  H26 UNL     1       6.108   3.217   4.961  1.00  0.00           H  
HETATM   66  H27 UNL     1       7.669   2.993   4.012  1.00  0.00           H  
HETATM   67  H28 UNL     1       6.305   4.090   3.417  1.00  0.00           H  
HETATM   68  H29 UNL     1       7.258   1.250   1.799  1.00  0.00           H  
HETATM   69  H30 UNL     1       6.829   2.955   1.565  1.00  0.00           H  
HETATM   70  H31 UNL     1       5.595   1.686   1.207  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4
CONECT    4    5    5   31
CONECT    5    6   45
CONECT    6    7    7   29
CONECT    7    8
CONECT    8    9    9   46
CONECT    9   10   12
CONECT   10   11   11   11
CONECT   12   13   29   29
CONECT   13   14   47
CONECT   14   15   15   28
CONECT   15   16   48
CONECT   16   17   17   49
CONECT   17   18   26
CONECT   18   19
CONECT   19   20   50   51
CONECT   20   21   21   25
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   26   27   28   28
CONECT   28   56
CONECT   29   30
CONECT   30   31   31   57
CONECT   31   32
CONECT   32   33   58
CONECT   33   34   59   60
CONECT   34   35   35   61
CONECT   35   36   62
CONECT   36   37   63   64
CONECT   37   38   39
CONECT   38   65   66   67
CONECT   39   68   69   70
END

HMDB0243581
     RDKit          3D
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-en...
 70 73  0  0  0  0  0  0  0  0999 V2000
    4.5931   -1.1777   -4.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    0.0924   -4.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0878   -3.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -0.7638   -2.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775   -1.7139   -3.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -2.5786   -3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -3.5059   -3.8532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -4.3523   -3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -4.2524   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -5.1355   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -5.8700   -1.2493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -3.3154   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -3.1842    0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -2.3021    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -1.6326   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -0.7622   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -0.5517    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1191    0.3063    1.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    1.0148    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956    1.8639    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9935    1.9222    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    2.6736    2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8533    3.3864    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7217    3.3013    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7605    2.5538   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -1.2160    1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348   -0.8996    3.5201 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.0817    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -2.4563   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.5298   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -0.6716   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.3033   -0.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    0.4412    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    1.5361    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    1.2630    2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858    2.3217    3.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168    2.0586    3.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.1530    3.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    1.9935    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -1.0020   -5.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -1.5910   -5.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.9873   -4.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.9075   -4.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    0.3440   -5.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -1.8310   -4.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -5.0924   -4.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -3.6846    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818   -1.7988   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.2618   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3170    0.3501   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.6490   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2833    1.3574    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0560    2.7335    3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6388    3.9980    2.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4337    3.8690   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -2.5885    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936   -1.4776    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    0.9310   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -0.5162    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.7074    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288    2.5663    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.2410    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    2.3791    4.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    3.2865    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1077    3.2173    4.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    2.9931    4.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    4.0899    3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    1.2502    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    2.9549    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.6862    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  1  0
 26 28  2  0
 12 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  3
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 31  4  1  0
 29  6  1  0
 28 14  1  0
 25 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  5 45  1  0
  8 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 30 57  1  0
 32 58  1  0
 33 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 36 63  1  0
 36 64  1  0
 38 65  1  0
 38 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁ClN₆O₂

Average Molecular Weight

543.07

Monoisotopic Molecular Weight

542.219702

IUPAC Name

4-({3-chloro-4-[(pyridin-2-yl)methoxy]phenyl}amino)-6-{[4-(dimethylamino)but-2-en-1-yl]amino}-7-ethoxyquinoline-3-carbonitrile

Traditional Name

4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-6-{[4-(dimethylamino)but-2-en-1-yl]amino}-7-ethoxyquinoline-3-carbonitrile

CAS Registry Number

Not Available

SMILES

CCOC1=C(NCC=CCN(C)C)C=C2C(NC3=CC(Cl)=C(OCC4=CC=CC=N4)C=C3)=C(C=NC2=C1)C#N

InChI Identifier

InChI=1S/C30H31ClN6O2/c1-4-38-29-17-26-24(16-27(29)34-13-7-8-14-37(2)3)30(21(18-32)19-35-26)36-22-10-11-28(25(31)15-22)39-20-23-9-5-6-12-33-23/h5-12,15-17,19,34H,4,13-14,20H2,1-3H3,(H,35,36)

InChI Key

ZNHPZUKZSNBOSQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Dihydroquinoline
Phenoxy compound
Phenol ether
Alkyl aryl ether
Halobenzene
Secondary aliphatic/aromatic amine
Chlorobenzene
Aryl chloride
Aryl halide
Pyridine
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary ketimine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Secondary amine
Ether
Carbonitrile
Nitrile
Organooxygen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Cyanide
Organohalogen compound
Organochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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
logP	5.65	ALOGPS
logP	4.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	18.06	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.13 m³·mol⁻¹	ChemAxon
Polarizability	60.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	220.157	30932474
DeepCCS	[M-H]-	217.761	30932474
DeepCCS	[M-2H]-	250.644	30932474
DeepCCS	[M+Na]+	226.07	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.618 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1002.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	73.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	333.5 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	451.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	824.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	836.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	59.8 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	868.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	387.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	478.4 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	10.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile	CCOC1=C(NCC=CCN(C)C)C=C2C(NC3=CC(Cl)=C(OCC4=CC=CC=N4)C=C3)=C(C=NC2=C1)C#N	6087.2	Standard polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile	CCOC1=C(NCC=CCN(C)C)C=C2C(NC3=CC(Cl)=C(OCC4=CC=CC=N4)C=C3)=C(C=NC2=C1)C#N	4339.9	Standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile	CCOC1=C(NCC=CCN(C)C)C=C2C(NC3=CC(Cl)=C(OCC4=CC=CC=N4)C=C3)=C(C=NC2=C1)C#N	4812.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C	4501.4	Semi standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C	3937.2	Standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C	5931.0	Standard polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NCC=CCN(C)C	4415.3	Semi standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NCC=CCN(C)C	3923.5	Standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C)=C2C=C1NCC=CCN(C)C	5849.0	Standard polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,2TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C	4226.7	Semi standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,2TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C	3537.0	Standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,2TMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C	5507.6	Standard polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C(C)(C)C	4644.4	Semi standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C(C)(C)C	4136.2	Standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(NC3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C(C)(C)C	5956.7	Standard polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TBDMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NCC=CCN(C)C	4558.4	Semi standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TBDMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NCC=CCN(C)C	4021.8	Standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,1TBDMS,isomer #2	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1NCC=CCN(C)C	5857.2	Standard polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,2TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C(C)(C)C	4542.8	Semi standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,2TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C(C)(C)C	3852.2	Standard non polar	33892256
4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile,2TBDMS,isomer #1	CCOC1=CC2=NC=C(C#N)C(N(C3=CC=C(OCC4=CC=CC=N4)C(Cl)=C3)[Si](C)(C)C(C)(C)C)=C2C=C1N(CC=CCN(C)C)[Si](C)(C)C(C)(C)C	5560.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile 10V, Positive-QTOF	splash10-0006-0000090000-090ce8ed4605f723d432	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile 20V, Positive-QTOF	splash10-0006-2000690000-331d2bdb57f92b26559e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile 40V, Positive-QTOF	splash10-0006-9001110000-5109adc617649ec821bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile 10V, Negative-QTOF	splash10-0006-0000190000-77f2e5d442e4eba9c774	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile 20V, Negative-QTOF	splash10-00di-2001910000-cb07fb6edae745bad168	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile 40V, Negative-QTOF	splash10-001i-9001600000-d1d5b4c76161229387fc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

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

75579780

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile (HMDB0243581)

MOL for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

3D MOL for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

3D SDF for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

3D-SDF for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

PDB for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

3D PDB for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

SMILES for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

INCHI for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

Structure for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

3D Structure for HMDB0243581 (4-[3-Chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[[(E)-4-(dimethylamino)but-2-enyl]amino]-7-ethoxyquinoline-3-carbonitrile)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra