NP-MRD: Showing NP-Card for 1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate (NP0283699)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 11:03:56 UTC

Updated at

2022-09-09 11:03:56 UTC

NP-MRD ID

NP0283699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate

Description

1,4-Bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]Nonan-7-yl}) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate is found in Datura inoxia. 1,4-Bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]Nonan-7-yl}) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515562D          

 42 50  0  0  0  0            999 V2000
    0.7145   -5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -4.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -4.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    3.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  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
  3 10  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 14 42  1  0  0  0  0
 37 42  1  0  0  0  0
M  END

     RDKit          3D

 80 88  0  0  0  0  0  0  0  0999 V2000
   -7.4447   -2.4917   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5654   -1.0812   -1.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -0.3828   -0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9761   -0.6325    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0365    0.1004   -0.5145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6890   -0.0636   -0.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    1.0593    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    2.1528   -0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    0.7975    0.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7831   -0.1568   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.8905    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.0219    1.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4820   -0.2581    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.8045    1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    0.1169   -0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.0846   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9816    1.2343   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    0.8536   -1.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8665   -0.1730   -0.3162 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8231   -1.1172   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249   -1.4943   -0.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8811   -1.1608   -2.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3975   -0.9288   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.1148   -2.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239   -0.0312   -3.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.4622    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.0126    3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -0.3780    4.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -1.2224    5.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -1.6798    4.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -1.2970    3.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    1.4234    1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160    2.3422    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    3.7101    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    4.1224    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    3.1983    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539    1.8815    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122   -0.5860   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -0.4331   -2.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0119    1.0438   -2.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2809    1.3731   -1.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4228    1.0697   -0.5657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0663   -2.9610   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9242   -2.8214   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -2.8875   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1583   -0.6100    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117   -1.7023    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9542   -0.2336    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519    1.1677   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.2396    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -0.8844   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.3943   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680   -1.3789   -0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -1.6867    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8821   -0.5774    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697    1.9131   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6082    1.6831   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074    1.7205   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    0.0014    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -2.3187   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610   -1.9256   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734   -0.3807   -2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -1.9093   -1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0367   -1.0599   -3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    0.3195   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    0.6350   -3.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    0.6559    3.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.0242    5.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351   -1.5241    6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -2.3445    4.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -1.7213    2.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    2.0796    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    4.4260    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    5.1681    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    3.5620    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929   -1.6265   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -0.0739   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8343   -0.7295   -3.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3035    1.7944   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0479    1.8552    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 12 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 39  2  1  0
 42 40  1  0
 37  9  1  0
 42  3  1  0
 23 16  1  0
 31 26  1  0
 37 32  1  0
 24 18  1  0
 21 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  5 49  1  6
 38 76  1  0
 38 77  1  0
 39 78  1  6
 40 79  1  1
 42 80  1  1
  9 50  1  1
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 16 55  1  1
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  1
 21 60  1  1
 22 61  1  6
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
M  END


  Mrv1533004161515562D          

 42 50  0  0  0  0            999 V2000
    0.7145   -5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -4.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -4.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -4.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    3.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    2.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  2  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
  3 10  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 14 42  1  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2CC(CC1C1OC21)OC(=O)C1CCC(C(=O)OC2CC3C4OC4C(C2)N3C)(C2=CC=CC=C2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O6/c1-35-24-14-19(15-25(35)29-28(24)41-29)39-32(37)22-12-13-34(18-8-4-3-5-9-18,23-11-7-6-10-21(22)23)33(38)40-20-16-26-30-31(42-30)27(17-20)36(26)2/h3-11,19-20,22,24-31H,12-17H2,1-2H3

> <INCHI_KEY>
DZKBRKKSFHBYIN-UHFFFAOYSA-N

> <FORMULA>
C34H38N2O6

> <MOLECULAR_WEIGHT>
570.686

> <EXACT_MASS>
570.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.047226772726745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.6042934593333325

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.254553690525369

> <JCHEM_POLAR_SURFACE_AREA>
84.14

> <JCHEM_REFRACTIVITY>
152.50849999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334 -11.072   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -9.532   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.064  -9.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.721  -7.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.054  -7.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.396  -9.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564 -10.304   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -11.637   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.104 -10.304   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.204   2.627   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.161   0.912   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.829   2.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.196   3.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.898   4.866   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.408   5.171   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.855   5.698   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.587   4.181   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.549   2.642   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.321   1.712   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.502   4.085   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.492   5.265   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.120   3.807   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.637   3.539   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.164   2.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.174   0.912   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    3    8                                                  
CONECT   11    5   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31   37                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   21                                                       
CONECT   29   27   23   30                                                  
CONECT   30   29                                                            
CONECT   31   17   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   17   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   14   37                                                  
MASTER        0    0    0    0    0    0    0    0   42    0  100    0
END

View in JSmol

Synonyms

Value	Source
1,4-Bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0,]nonan-7-yl}) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid	Generator

Chemical Formula

C₃₄H₃₈N₂O₆

Average Mass

570.6860 Da

Monoisotopic Mass

570.27299 Da

IUPAC Name

1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

Traditional Name

1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylate

CAS Registry Number

Not Available

SMILES

CN1C2CC(CC1C1OC21)OC(=O)C1CCC(C(=O)OC2CC3C4OC4C(C2)N3C)(C2=CC=CC=C2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C34H38N2O6/c1-35-24-14-19(15-25(35)29-28(24)41-29)39-32(37)22-12-13-34(18-8-4-3-5-9-18,23-11-7-6-10-21(22)23)33(38)40-20-16-26-30-31(42-30)27(17-20)36(26)2/h3-11,19-20,22,24-31H,12-17H2,1-2H3

InChI Key

DZKBRKKSFHBYIN-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

Species Name	Source	Reference
Datura inoxia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids and derivatives

Alternative Parents

Substituents

1-naphthalenecarboxylic acid or derivatives
Tetralin
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Morpholine
Oxazinane
N-alkylpyrrolidine
Piperidine
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organic oxide
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	2.94	ALOGPS
logP	3.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	7.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	84.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.51 m³·mol⁻¹	ChemAxon
Polarizability	60.05 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

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

3738803

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate (NP0283699)

MOL for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

3D MOL for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

3D SDF for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

3D-SDF for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

PDB for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

3D PDB for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

SMILES for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

INCHI for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

Structure for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)

3D Structure for NP0283699 (1,4-bis({9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-7-yl}) 1-phenyl-3,4-dihydro-2h-naphthalene-1,4-dicarboxylate)