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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:49:26 UTC

Update Date

2021-09-26 23:06:33 UTC

HMDB ID

HMDB0253387

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iganidipine

Description

Iganidipine belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on Iganidipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iganidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iganidipine 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

  Mrv1652309112113492D          

 38 40  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  CHG  2  32   1  34  -1
M  END

HMDB0253387
     RDKit          3D
Iganidipine
 76 78  0  0  0  0  0  0  0  0999 V2000
    9.3536   -0.8628    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.0398    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    0.0363    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -0.2840    0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.4111   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -1.2779   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -0.9832   -0.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.6050   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.2803   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -2.0549   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -1.7618   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.1549   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    0.6753   -1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.9456   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.7115    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.5207   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    1.7927   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    1.5086   -2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    2.3392   -1.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6026   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189    3.1822   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    2.3240    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    2.6097    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    2.3685    2.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    3.1396    1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342    3.4034    2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.7576    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.4215    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    0.1550    2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.0798    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -2.0592    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -1.7984    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -2.8026    0.6143 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1458   -3.9179    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -2.5915   -0.6518 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9407   -0.5600    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -1.3829    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -1.4617    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153   -1.6279    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    0.0862    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -2.0074    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    0.3555    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    0.9236    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.6091   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775   -0.9213   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -1.1382   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -2.3344   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -2.7351   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3624   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -1.6949   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -3.1215   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.8452   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2697    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.8730    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -1.7875   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.2814   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.7359   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    0.4370   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.8193   -3.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.1528   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412    2.5566   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402    4.1817   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    3.3276   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    2.5141   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743    3.2378    3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452    2.7624    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929    4.4582    2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    2.4400    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.9105    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.3040    4.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -3.0377    3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.3692   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -2.3317    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -0.5353    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -2.4111    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -1.5169    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
  7 37  1  0
 37 38  1  0
 38  4  1  0
 27 16  1  0
 36 28  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
M  CHG  2  33   1  35  -1
M  END

  Mrv1652309112113492D          

 38 40  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  CHG  2  32   1  34  -1
M  END
> <DATABASE_ID>
HMDB0253387

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC(C)(C)CN1CCN(CC=C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,25,29H,1,11-15,17-18H2,2-6H3

> <INCHI_KEY>
QBTSPDQKRVMTRU-UHFFFAOYSA-N

> <FORMULA>
C28H38N4O6

> <MOLECULAR_WEIGHT>
526.634

> <EXACT_MASS>
526.27913496

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.586153776845016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,2-dimethyl-3-[4-(prop-2-en-1-yl)piperazin-1-yl]propyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.444143087666665

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.468575239829907

> <JCHEM_PKA_STRONGEST_BASIC>
8.187528971906351

> <JCHEM_POLAR_SURFACE_AREA>
114.25000000000001

> <JCHEM_REFRACTIVITY>
148.01709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,2-dimethyl-3-[4-(prop-2-en-1-yl)piperazin-1-yl]propyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253387
     RDKit          3D
Iganidipine
 76 78  0  0  0  0  0  0  0  0999 V2000
    9.3536   -0.8628    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.0398    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    0.0363    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -0.2840    0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.4111   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -1.2779   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -0.9832   -0.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.6050   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.2803   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -2.0549   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -1.7618   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.1549   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    0.6753   -1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.9456   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.7115    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.5207   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    1.7927   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    1.5086   -2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    2.3392   -1.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6026   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189    3.1822   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    2.3240    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    2.6097    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    2.3685    2.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    3.1396    1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342    3.4034    2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.7576    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.4215    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    0.1550    2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.0798    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -2.0592    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -1.7984    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -2.8026    0.6143 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1458   -3.9179    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -2.5915   -0.6518 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9407   -0.5600    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -1.3829    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -1.4617    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153   -1.6279    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    0.0862    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -2.0074    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    0.3555    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    0.9236    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.6091   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775   -0.9213   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -1.1382   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -2.3344   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -2.7351   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3624   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -1.6949   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -3.1215   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.8452   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2697    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.8730    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -1.7875   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.2814   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.7359   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    0.4370   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.8193   -3.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.1528   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412    2.5566   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402    4.1817   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    3.3276   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    2.5141   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743    3.2378    3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452    2.7624    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929    4.4582    2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    2.4400    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.9105    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.3040    4.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -3.0377    3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.3692   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -2.3317    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -0.5353    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -2.4111    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -1.5169    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
  7 37  1  0
 37 38  1  0
 38  4  1  0
 27 16  1  0
 36 28  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
M  CHG  2  33   1  35  -1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.564 -11.344   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.104  -8.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.667 -15.400   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+1
HETATM   33  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O-1
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    4   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    3   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0253387
HETATM    1  C1  UNL     1       9.354  -0.863   1.089  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.129  -1.040   1.569  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.114   0.036   1.519  1.00  0.00           C  
HETATM    4  N1  UNL     1       5.934  -0.284   0.784  1.00  0.00           N  
HETATM    5  C4  UNL     1       6.190  -0.411  -0.650  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.157  -1.278  -1.279  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.808  -0.983  -0.761  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.869  -1.605  -1.599  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.433  -1.280  -1.307  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.600  -2.055  -2.416  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.899  -1.762  -0.011  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.150   0.155  -1.606  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.087   0.675  -1.432  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.879   0.946  -0.399  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.473   0.711   0.760  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.252   1.521  -0.508  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.749   1.793  -1.680  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.899   1.509  -2.880  1.00  0.00           C  
HETATM   19  N3  UNL     1      -4.045   2.339  -1.854  1.00  0.00           N  
HETATM   20  C15 UNL     1      -4.838   2.603  -0.701  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.219   3.182  -0.866  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.327   2.324   0.475  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.178   2.610   1.662  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.755   2.368   2.832  1.00  0.00           O  
HETATM   25  O4  UNL     1      -6.444   3.140   1.581  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.234   3.403   2.722  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.000   1.758   0.723  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.235   0.421   1.386  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.744   0.155   2.647  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.977  -1.080   3.227  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.698  -2.059   2.556  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.189  -1.798   1.300  1.00  0.00           C  
HETATM   33  N4  UNL     1      -4.923  -2.803   0.614  1.00  0.00           N1+
HETATM   34  O5  UNL     1      -5.146  -3.918   1.118  1.00  0.00           O  
HETATM   35  O6  UNL     1      -5.429  -2.592  -0.652  1.00  0.00           O1-
HETATM   36  C26 UNL     1      -3.941  -0.560   0.751  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.811  -1.383   0.610  1.00  0.00           C  
HETATM   38  C28 UNL     1       5.241  -1.462   1.194  1.00  0.00           C  
HETATM   39  H1  UNL     1      10.115  -1.628   1.111  1.00  0.00           H  
HETATM   40  H2  UNL     1       9.604   0.086   0.654  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.899  -2.007   2.003  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.842   0.356   2.552  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.577   0.924   0.998  1.00  0.00           H  
HETATM   44  H6  UNL     1       6.237   0.609  -1.106  1.00  0.00           H  
HETATM   45  H7  UNL     1       7.177  -0.921  -0.740  1.00  0.00           H  
HETATM   46  H8  UNL     1       5.181  -1.138  -2.385  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.366  -2.334  -1.089  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.947  -2.735  -1.580  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.099  -1.362  -2.681  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.432  -1.695  -2.363  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.628  -3.122  -2.158  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.119  -1.845  -3.368  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.204  -1.270   0.891  1.00  0.00           H  
HETATM   54  H16 UNL     1       1.120  -2.873   0.102  1.00  0.00           H  
HETATM   55  H17 UNL     1      -0.237  -1.787  -0.128  1.00  0.00           H  
HETATM   56  H18 UNL     1       1.403   0.281  -2.717  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.962   0.736  -1.058  1.00  0.00           H  
HETATM   58  H20 UNL     1      -1.732   0.437  -3.028  1.00  0.00           H  
HETATM   59  H21 UNL     1      -2.522   1.819  -3.773  1.00  0.00           H  
HETATM   60  H22 UNL     1      -1.010   2.153  -2.943  1.00  0.00           H  
HETATM   61  H23 UNL     1      -4.441   2.557  -2.802  1.00  0.00           H  
HETATM   62  H24 UNL     1      -6.240   4.182  -0.444  1.00  0.00           H  
HETATM   63  H25 UNL     1      -6.409   3.328  -1.976  1.00  0.00           H  
HETATM   64  H26 UNL     1      -7.010   2.514  -0.537  1.00  0.00           H  
HETATM   65  H27 UNL     1      -6.674   3.238   3.666  1.00  0.00           H  
HETATM   66  H28 UNL     1      -8.145   2.762   2.709  1.00  0.00           H  
HETATM   67  H29 UNL     1      -7.593   4.458   2.767  1.00  0.00           H  
HETATM   68  H30 UNL     1      -2.472   2.440   1.429  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.174   0.911   3.185  1.00  0.00           H  
HETATM   70  H32 UNL     1      -2.600  -1.304   4.215  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.875  -3.038   3.026  1.00  0.00           H  
HETATM   72  H34 UNL     1      -4.335  -0.369  -0.240  1.00  0.00           H  
HETATM   73  H35 UNL     1       3.293  -2.332   0.801  1.00  0.00           H  
HETATM   74  H36 UNL     1       3.318  -0.535   1.176  1.00  0.00           H  
HETATM   75  H37 UNL     1       5.691  -2.411   0.886  1.00  0.00           H  
HETATM   76  H38 UNL     1       5.092  -1.517   2.302  1.00  0.00           H  
CONECT    1    2    2   39   40
CONECT    2    3   41
CONECT    3    4   42   43
CONECT    4    5   38
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   37
CONECT    8    9   48   49
CONECT    9   10   11   12
CONECT   10   50   51   52
CONECT   11   53   54   55
CONECT   12   13   56   57
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   27
CONECT   17   18   19
CONECT   18   58   59   60
CONECT   19   20   61
CONECT   20   21   22   22
CONECT   21   62   63   64
CONECT   22   23   27
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   65   66   67
CONECT   27   28   68
CONECT   28   29   29   36
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   32   71
CONECT   32   33   36   36
CONECT   33   34   34   35
CONECT   36   72
CONECT   37   38   73   74
CONECT   38   75   76
END

HMDB0253387
     RDKit          3D
Iganidipine
 76 78  0  0  0  0  0  0  0  0999 V2000
    9.3536   -0.8628    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292   -1.0398    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    0.0363    1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -0.2840    0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -0.4111   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -1.2779   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -0.9832   -0.7612 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -1.6050   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -1.2803   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -2.0549   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -1.7618   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.1549   -1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    0.6753   -1.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    0.9456   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    0.7115    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    1.5207   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    1.7927   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    1.5086   -2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    2.3392   -1.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6026   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189    3.1822   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269    2.3240    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1779    2.6097    1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    2.3685    2.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    3.1396    1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2342    3.4034    2.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    1.7576    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.4215    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    0.1550    2.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.0798    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6982   -2.0592    2.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -1.7984    1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9232   -2.8026    0.6143 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1458   -3.9179    1.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -2.5915   -0.6518 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9407   -0.5600    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -1.3829    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -1.4617    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1153   -1.6279    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    0.0862    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -2.0074    2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    0.3555    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5768    0.9236    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.6091   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775   -0.9213   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -1.1382   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -2.3344   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -2.7351   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -1.3624   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4322   -1.6949   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -3.1215   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.8452   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2697    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -2.8730    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -1.7875   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    0.2814   -2.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.7359   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    0.4370   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    1.8193   -3.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.1528   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412    2.5566   -2.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2402    4.1817   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    3.3276   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    2.5141   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6743    3.2378    3.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452    2.7624    2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929    4.4582    2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    2.4400    1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744    0.9105    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996   -1.3040    4.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -3.0377    3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.3692   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -2.3317    0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -0.5353    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915   -2.4111    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -1.5169    2.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  2  0
  7 37  1  0
 37 38  1  0
 38  4  1  0
 27 16  1  0
 36 28  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  0
 38 76  1  0
M  CHG  2  33   1  35  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-{2,2-dimethyl-3-[4-(prop-2-en-1-yl)piperazin-1-yl]propyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	HMDB
3-(4-Allyl-1-piperazinyl)-2,2-dimethylpropyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate	HMDB

Chemical Formula

C₂₈H₃₈N₄O₆

Average Molecular Weight

526.634

Monoisotopic Molecular Weight

526.27913496

IUPAC Name

3-{2,2-dimethyl-3-[4-(prop-2-en-1-yl)piperazin-1-yl]propyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-{2,2-dimethyl-3-[4-(prop-2-en-1-yl)piperazin-1-yl]propyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC(C)(C)CN1CCN(CC=C)CC1

InChI Identifier

InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,25,29H,1,11-15,17-18H2,2-6H3

InChI Key

QBTSPDQKRVMTRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Nitrobenzene
Nitroaromatic compound
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Benzenoid
Vinylogous amide
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxoazanium
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organic zwitterion
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.8	ALOGPS
logP	3.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	114.25 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	148.02 m³·mol⁻¹	ChemAxon
Polarizability	56.59 Å³	ChemAxon
Number of Rings	3	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]+	219.936	30932474
DeepCCS	[M-H]-	217.887	30932474
DeepCCS	[M-2H]-	251.127	30932474
DeepCCS	[M+Na]+	225.835	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iganidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC(C)(C)CN1CCN(CC=C)CC1	4773.4	Standard polar	33892256
Iganidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC(C)(C)CN1CCN(CC=C)CC1	3480.9	Standard non polar	33892256
Iganidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OCC(C)(C)CN1CCN(CC=C)CC1	3814.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Iganidipine,1TMS,isomer #1	C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C2C2=CC=CC([N+](=O)[O-])=C2)CC1	3657.1	Semi standard non polar	33892256
Iganidipine,1TMS,isomer #1	C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C2C2=CC=CC([N+](=O)[O-])=C2)CC1	3320.4	Standard non polar	33892256
Iganidipine,1TMS,isomer #1	C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C2C2=CC=CC([N+](=O)[O-])=C2)CC1	4965.4	Standard polar	33892256
Iganidipine,1TBDMS,isomer #1	C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C2C2=CC=CC([N+](=O)[O-])=C2)CC1	3848.9	Semi standard non polar	33892256
Iganidipine,1TBDMS,isomer #1	C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C2C2=CC=CC([N+](=O)[O-])=C2)CC1	3577.3	Standard non polar	33892256
Iganidipine,1TBDMS,isomer #1	C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C2C2=CC=CC([N+](=O)[O-])=C2)CC1	4928.3	Standard polar	33892256

Spectra

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

59341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65936

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 Iganidipine (HMDB0253387)

MOL for HMDB0253387 (Iganidipine)

3D MOL for HMDB0253387 (Iganidipine)

3D SDF for HMDB0253387 (Iganidipine)

3D-SDF for HMDB0253387 (Iganidipine)

PDB for HMDB0253387 (Iganidipine)

3D PDB for HMDB0253387 (Iganidipine)

SMILES for HMDB0253387 (Iganidipine)

INCHI for HMDB0253387 (Iganidipine)

Structure for HMDB0253387 (Iganidipine)

3D Structure for HMDB0253387 (Iganidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized