NP-MRD: Showing NP-Card for 6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate (NP0199750)

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Record Information

Version

2.0

Created at

2022-09-04 18:27:07 UTC

Updated at

2022-09-04 18:27:07 UTC

NP-MRD ID

NP0199750

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate

Description

Tetrahydrosecamine belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. 6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate is found in Rhazya stricta. Based on a literature review very few articles have been published on Tetrahydrosecamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220272D          

 50 56  0  0  1  0            999 V2000
    4.6543   -5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -4.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -2.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8513    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    1.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8120   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -1.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -2.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -3.2594    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 12 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 10 49  1  0  0  0  0
 44 49  1  0  0  0  0
  7 50  1  0  0  0  0
  3 50  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
  -10.1375    0.4487    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7777    0.6178    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    0.6114    0.1661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9768    1.7833   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957    1.9548   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233    1.9457   -1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.1550   -0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836    0.2664   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0432   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    0.1633   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.5287    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.2725   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -1.0916   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -1.5803   -2.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.2023   -3.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -0.3303   -4.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.1751   -2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.2164   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -2.0915    0.6470 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2347   -3.4428    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -3.6588    0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305   -4.3961    1.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -5.6690    1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -2.3210   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -3.5461   -0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -3.4506   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121   -4.3831   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -3.9366   -2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -2.6142   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -1.6788   -1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.1068   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.3862   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7502    0.5828    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    2.0100    1.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454    2.4469    2.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    2.2692    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    3.1454    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5262    2.0423   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9420    2.4628   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    2.7837    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -1.7025    2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110   -0.3634    2.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -0.5465    1.9804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8220    0.3726    2.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674    1.3401    3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.3238    2.7794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    1.2563    3.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6274    1.4521    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8007   -0.2275    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0075    0.0279   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7965    1.5653    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4296   -5.6090    2.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5528   -0.6398   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3679    1.9931    2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  2  0
 11 45  1  0
 45 44  1  0
 44 43  1  0
 43 19  1  0
 19 12  1  0
 12 13  1  0
 13 14  2  0
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 15 16  2  0
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 19 20  1  1
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 22 23  1  0
 19 24  1  0
 24 32  2  0
 32 33  1  0
 33 34  1  0
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 36 37  1  0
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 39 42  1  0
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 31 30  2  0
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 26 25  1  0
 45 46  1  0
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 46 48  1  0
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  7 50  1  0
 50  3  1  0
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 25 24  1  0
 12 11  1  0
 18 13  1  0
 42 35  1  0
 26 31  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  0
  6 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 45101  1  6
 44 99  1  0
 44100  1  0
 43 97  1  0
 43 98  1  0
 14 67  1  0
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 16 69  1  0
 17 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  6
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 30 78  1  0
 29 77  1  0
 28 76  1  0
 27 75  1  0
 25 74  1  0
 49102  1  0
 49103  1  0
 49104  1  0
 50105  1  0
 50106  1  0
M  END


  Mrv1652309042220272D          

 50 56  0  0  1  0            999 V2000
    4.6543   -5.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -4.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502   -4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -2.6463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150   -1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8513    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    1.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    1.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440   -0.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8120   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -1.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -2.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    0.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5734   -1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    2.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121   -3.2594    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 12 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 10 49  1  0  0  0  0
 44 49  1  0  0  0  0
  7 50  1  0  0  0  0
  3 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199750

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CCCN(CCC2=C3[C@@H](CC[C@](N3C3=CC=CC=C23)(C(=O)OC)C2=C(CCN3CCCC(CC)C3)C3=CC=CC=C3N2)C(=O)OC)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H56N4O4/c1-5-29-13-11-23-44(27-29)25-20-33-32-16-8-10-18-37(32)46-38(33)35(40(47)49-3)19-22-42(46,41(48)50-4)39-34(31-15-7-9-17-36(31)43-39)21-26-45-24-12-14-30(6-2)28-45/h7-10,15-18,29-30,35,43H,5-6,11-14,19-28H2,1-4H3/t29?,30?,35-,42-/m1/s1

> <INCHI_KEY>
HWBGBIQGALATDY-OIVLGYHJSA-N

> <FORMULA>
C42H56N4O4

> <MOLECULAR_WEIGHT>
680.934

> <EXACT_MASS>
680.430156299

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.47149450350503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,9-dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl}-6H,7H,8H,9H-pyrido[1,2-a]indole-6,9-dicarboxylate

> <JCHEM_LOGP>
7.948308411333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.996751717534323

> <JCHEM_PKA_STRONGEST_BASIC>
10.149438615162737

> <JCHEM_POLAR_SURFACE_AREA>
79.80000000000001

> <JCHEM_REFRACTIVITY>
200.60419999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,9-dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl}-7H,8H,9H-pyrido[1,2-a]indole-6,9-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.688 -10.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.164  -8.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.133  -7.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.627  -7.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.597  -6.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.072  -5.260   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.579  -4.940   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.055  -3.475   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.024  -2.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.500  -0.866   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.595   0.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.055   0.380   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.322   1.896   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.143   2.886   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.769   2.423   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.037   3.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.322  -1.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.143  -2.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.696  -1.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.516  -2.590   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.069  -2.063   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.783  -4.106   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.604  -5.096   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.428  -0.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.122   0.733   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.306   0.156   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.519   1.104   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.947   0.527   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.161   1.475   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.589   0.898   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.803  -0.627   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.589  -1.575   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.804  -3.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.232  -3.677   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.161  -0.998   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.495   2.227   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.634   3.504   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.309   4.888   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.845   4.995   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.706   3.719   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.031   2.334   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       3.608   0.907   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.500   1.626   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       8.965   1.150   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.298   1.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.632   1.150   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.632  -0.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.298  -1.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.965  -0.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.609  -6.084   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   17   42                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25   42                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   28                                                       
CONECT   36   25   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41   24   12                                                  
CONECT   43   11   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   10   44                                                  
CONECT   50    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆N₄O₄

Average Mass

680.9340 Da

Monoisotopic Mass

680.43016 Da

IUPAC Name

6,9-dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl}-6H,7H,8H,9H-pyrido[1,2-a]indole-6,9-dicarboxylate

Traditional Name

6,9-dimethyl (6R,9R)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1H-indol-2-yl}-7H,8H,9H-pyrido[1,2-a]indole-6,9-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCC1CCCN(CCC2=C3[C@@H](CC[C@](N3C3=CC=CC=C23)(C(=O)OC)C2=C(CCN3CCCC(CC)C3)C3=CC=CC=C3N2)C(=O)OC)C1

InChI Identifier

InChI=1S/C42H56N4O4/c1-5-29-13-11-23-44(27-29)25-20-33-32-16-8-10-18-37(32)46-38(33)35(40(47)49-3)19-22-42(46,41(48)50-4)39-34(31-15-7-9-17-36(31)43-39)21-26-45-24-12-14-30(6-2)28-45/h7-10,15-18,29-30,35,43H,5-6,11-14,19-28H2,1-4H3/t29?,30?,35-,42-/m1/s1

InChI Key

HWBGBIQGALATDY-OIVLGYHJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhazya stricta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
Alpha-amino acid or derivatives
3-alkylindole
Indole
Aralkylamine
Dicarboxylic acid or derivatives
Piperidine
Substituted pyrrole
Benzenoid
Methyl ester
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.95	ChemAxon
pKa (Strongest Acidic)	16	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	200.6 m³·mol⁻¹	ChemAxon
Polarizability	79.47 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8276613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10101080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate (NP0199750)

MOL for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

3D MOL for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

3D SDF for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

3D-SDF for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

PDB for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

3D PDB for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

SMILES for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

INCHI for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

Structure for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)

3D Structure for NP0199750 (6,9-dimethyl (6r,9r)-10-[2-(3-ethylpiperidin-1-yl)ethyl]-6-{3-[2-(3-ethylpiperidin-1-yl)ethyl]-1h-indol-2-yl}-7h,8h,9h-pyrido[1,2-a]indole-6,9-dicarboxylate)