NP-MRD: Showing NP-Card for 14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol (NP0201550)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 20:37:12 UTC

Updated at

2022-09-04 20:37:12 UTC

NP-MRD ID

NP0201550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol

Description

14-(Dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-9,11-dien-13-ol belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. 14-(Dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-9,11-dien-13-ol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517322D          

 34 40  0  0  0  0            999 V2000
   -0.5645   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   -3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.3803    0.0000 O   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
  2  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
  6 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 70 76  0  0  0  0  0  0  0  0999 V2000
   -6.3817    0.4669   -2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4517   -0.2924   -1.1843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7321   -0.3554   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3518   -0.0301   -0.2578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0959   -0.4358   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -0.0598   -0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7156   -0.8254    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -1.0641    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.1907    0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7032   -0.2732   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    1.2435    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    2.0126    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119    1.3694    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    1.9782    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924    1.3722    0.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1996    2.2262   -0.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.8543    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.3157    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -0.1780    0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0692   -0.7000    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.8084   -0.8066 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2362   -0.7595   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -1.6372    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   -1.5203    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428   -0.5183    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612   -0.3708    0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    0.6394    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.4827   -0.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182    1.3672   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    0.3669   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745    0.2466   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -2.1056   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079   -2.0852   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841   -0.6225   -0.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3610    0.9788   -2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2476   -0.2480   -3.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.1651   -2.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6358   -0.3230    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1863   -1.3485   -0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4555    0.4043   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269   -0.7558    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -0.0240   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -1.5495   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.2054    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020   -1.7436    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -2.1225    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.9114    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    3.0838    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    3.0252    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8290    1.3694    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    3.0433    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.7742    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    2.9663    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    1.7510   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    1.6248    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -1.7818    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -0.4333    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4556   -0.1578    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.1489   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -2.4109    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -2.2379    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856   -1.0771    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1127    0.7445    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682    2.0572   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000    0.9850   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -2.9966   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.2725   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -2.4759   -1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -2.6698    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924   -0.1878   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
  9 34  1  0
 34 33  1  0
 33 32  1  0
 32 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 19  1  0
 19 20  1  1
 19 18  1  0
 18 17  1  0
 17 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15  4  1  0
 10  6  1  0
 19 34  1  0
 13  6  1  0
 11  9  1  0
 31 22  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  1
  5 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
 34 70  1  6
 33 68  1  0
 33 69  1  0
 32 66  1  0
 32 67  1  0
 21 59  1  6
 23 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 31 65  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  1
 16 51  1  0
M  END


  Mrv1533004231517322D          

 34 40  0  0  0  0            999 V2000
   -0.5645   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    0.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    0.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0193   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3117   -1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6922   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683   -3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2399   -3.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -2.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313   -2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.3803    0.0000 O   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
  2  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
  6 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CCC4=CC3=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3

> <INCHI_KEY>
ZIMMLBWISNFYGV-UHFFFAOYSA-N

> <FORMULA>
C30H36N2O2

> <MOLECULAR_WEIGHT>
456.63

> <EXACT_MASS>
456.277678407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.86851219526014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.598572032666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.182813495771036

> <JCHEM_PKA_STRONGEST_BASIC>
9.352098638939905

> <JCHEM_POLAR_SURFACE_AREA>
45.59

> <JCHEM_REFRACTIVITY>
136.23829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.054  -0.016   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.416   0.444   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.753   1.946   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.549  -0.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.037  -0.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.307  -1.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.267   0.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.833  -0.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.969  -1.881   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.640  -1.533   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.561  -1.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.369  -0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.866  -0.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.982  -2.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.293  -3.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.649  -2.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.959  -3.197   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.915  -4.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.225  -5.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.181  -7.084   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.825  -7.815   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.515  -7.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.559  -5.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.248  -4.659   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.558  -2.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.675  -3.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.042  -4.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.525  -4.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.496  -3.465   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.930  -3.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.858  -2.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.362  -3.135   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.213  -2.106   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.254  -2.577   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10   31                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9    6                                                       
CONECT   11    9   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   15                                                       
CONECT   25   14   11   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    9   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    6   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆N₂O₂

Average Mass

456.6300 Da

Monoisotopic Mass

456.27768 Da

IUPAC Name

14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol

Traditional Name

14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol

CAS Registry Number

Not Available

SMILES

CN(C)C1CC23CCC4(O2)C2CCC(C5=CC=C6C=CN=CC6=C5)C2(C)CCC4=CC3=CC1O

InChI Identifier

InChI=1S/C30H36N2O2/c1-28-10-8-22-15-23-16-26(33)25(32(2)3)17-29(23)11-12-30(22,34-29)27(28)7-6-24(28)20-5-4-19-9-13-31-18-21(19)14-20/h4-5,9,13-16,18,24-27,33H,6-8,10-12,17H2,1-3H3

InChI Key

ZIMMLBWISNFYGV-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 isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Not Available

Direct Parent

Isoquinolines and derivatives

Alternative Parents

Substituents

Isoquinoline
Aralkylamine
Pyran
Pyridine
Benzenoid
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Ether
Dialkyl ether
Oxacycle
Azacycle
Hydrocarbon derivative
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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	4.13	ALOGPS
logP	3.6	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.24 m³·mol⁻¹	ChemAxon
Polarizability	52.87 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

73316476

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol (NP0201550)

MOL for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

3D MOL for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

3D SDF for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

3D-SDF for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

PDB for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

3D PDB for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

SMILES for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

INCHI for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

Structure for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)

3D Structure for NP0201550 (14-(dimethylamino)-5-(isoquinolin-7-yl)-6-methyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-13-ol)