NP-MRD: Showing NP-Card for 8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene (NP0149025)

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Record Information

Version

2.0

Created at

2022-09-02 04:51:16 UTC

Updated at

2022-09-02 04:51:16 UTC

NP-MRD ID

NP0149025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene

Description

8-{15,16-Dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,8,13,15-heptaene belongs to the class of organic compounds known as naphthylquinolines. These are polycyclic aromatic compounds containing a naphthene moiety linked to a quinoline through a CC or CN single bond. 8-{15,16-Dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2,4,6,8,13,15-heptaene is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506202D          

 44 51  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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  2  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 31 32  2  0  0  0  0
 12 32  1  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 13 33  1  0  0  0  0
 18 33  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 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
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
  5 44  2  0  0  0  0
 10 44  1  0  0  0  0
M  END

     RDKit          3D

 80 87  0  0  0  0  0  0  0  0999 V2000
   -7.9108    0.9417   -0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649    0.1668   -0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    0.3403   -0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018    1.3160   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245    1.4521   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    0.5818   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.6982   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -0.1615    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    0.0018    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.7778   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.5450   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -1.3608   -1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6276   -0.1476   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1246    3.1151    2.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3257    1.8305    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.0048    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -2.4426   -2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -2.9803   -1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406   -1.8626   -1.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -1.9427   -1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -1.1303    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.0082    1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -3.0523    2.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3568   -3.1923    2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -2.3169    1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6517   -1.2949    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.4400    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8227   -0.5565    0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5435   -1.4793    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -1.0385    2.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    1.7340   -1.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.5834   -1.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    2.9687   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.5396   -1.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325    1.9113   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5673    1.0466   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8464    0.3169   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8916   -0.2244   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265   -0.8284   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3364    2.1724    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.7720    3.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069    2.5906    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847    3.9451    3.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    3.4974    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    1.6229    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -2.0788   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -3.2943   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -3.6341   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -3.5725   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -2.5608   -2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -1.0871   -2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410   -2.6796   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.8952    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -3.7123    2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -4.0138    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -2.5767    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0602   -0.5750    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755   -1.9010    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -0.2735    2.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    1.9519   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    2.3879   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.7046   -2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440    3.4647   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    3.6368   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    3.4431   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    2.2745   -3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 41  1  0
 41 42  1  0
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 43 44  1  0
  7  8  2  0
  8 31  1  0
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 16 51  1  0
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 13 49  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
M  END


  Mrv1533004251506202D          

 44 51  0  0  0  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3441   -0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   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
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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  2  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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 32  1  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 13 33  1  0  0  0  0
 18 33  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 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
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
  5 44  2  0  0  0  0
 10 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(N(C)CC2)=C(C2=CC=CC=C2C3=C1OC)C1=C2N(C)CCC3=C2C(=C(OC)C(OC)=C3)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H36N2O4/c1-39-17-15-21-19-27(41-3)37(43-5)33-25-13-9-7-11-23(25)31(35(39)29(21)33)32-24-12-8-10-14-26(24)34-30-22(16-18-40(2)36(30)32)20-28(42-4)38(34)44-6/h7-14,19-20H,15-18H2,1-6H3

> <INCHI_KEY>
ZKVMWEKXJVMXAE-UHFFFAOYSA-N

> <FORMULA>
C38H36N2O4

> <MOLECULAR_WEIGHT>
584.716

> <EXACT_MASS>
584.267507647

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
66.26331919225949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaene

> <ALOGPS_LOGP>
7.45

> <JCHEM_LOGP>
7.2435578719999985

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.468683634630752

> <JCHEM_POLAR_SURFACE_AREA>
43.400000000000006

> <JCHEM_REFRACTIVITY>
178.3242

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.431  -2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      15.576  -1.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   44                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   12   27                                                  
CONECT   33   26   13   18                                                  
CONECT   34   11   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40    3   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   40    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₆N₂O₄

Average Mass

584.7160 Da

Monoisotopic Mass

584.26751 Da

IUPAC Name

8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaene

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(N(C)CC2)=C(C2=CC=CC=C2C3=C1OC)C1=C2N(C)CCC3=C2C(=C(OC)C(OC)=C3)C2=CC=CC=C12

InChI Identifier

InChI=1S/C38H36N2O4/c1-39-17-15-21-19-27(41-3)37(43-5)33-25-13-9-7-11-23(25)31(35(39)29(21)33)32-24-12-8-10-14-26(24)34-30-22(16-18-40(2)36(30)32)20-28(42-4)38(34)44-6/h7-14,19-20H,15-18H2,1-6H3

InChI Key

ZKVMWEKXJVMXAE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthylquinolines. These are polycyclic aromatic compounds containing a naphthene moiety linked to a quinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Naphthylquinolines

Alternative Parents

Substituents

Naphthylquinoline
Aporphine
Benzoquinoline
Phenanthrene
Naphthalene
Alkaloid or derivatives
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary amine
Azacycle
Ether
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.45	ALOGPS
logP	7.24	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	5.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	178.32 m³·mol⁻¹	ChemAxon
Polarizability	66.26 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13992205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene (NP0149025)

MOL for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

3D MOL for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

3D SDF for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

3D-SDF for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

PDB for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

3D PDB for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

SMILES for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

INCHI for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

Structure for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)

3D Structure for NP0149025 (8-{15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaen-8-yl}-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,13,15-heptaene)