NP-MRD: Showing NP-Card for carvedilol (NP0040668)

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Record Information

Version

2.0

Created at

2021-06-20 22:46:07 UTC

Updated at

2021-06-30 00:14:42 UTC

NP-MRD ID

NP0040668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carvedilol

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4513932 belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. carvedilol was first documented in 2011 (Zielinska-Pisklak, M. A., et al.). Based on a literature review very few articles have been published on CHEMBL4513932.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100463D          

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     RDKit          3D

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  Mrv1652306212100463D          

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   -0.4669   -0.3155    5.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.2684    3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    1.0042    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6722    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -1.5226    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.1880    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.6565   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.8667    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    3.0531   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    4.2379   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    3.0088   -5.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    0.4434   -6.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.2866   -6.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.3263   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -4.2247   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -2.0888   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0  0  0  0
 17 16  1  0  0  0  0
 29 28  1  0  0  0  0
 16 15  1  0  0  0  0
 23 22  1  0  0  0  0
 15 14  1  0  0  0  0
 22 21  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 18 17  1  0  0  0  0
 12 11  1  0  0  0  0
 23 28  2  0  0  0  0
 11 10  1  0  0  0  0
 17 29  2  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 28 27  1  0  0  0  0
 21 29  1  0  0  0  0
  3  8  2  0  0  0  0
 27 26  2  0  0  0  0
  8  7  1  0  0  0  0
 20 19  1  0  0  0  0
  7  6  2  0  0  0  0
 26 25  1  0  0  0  0
  6  5  1  0  0  0  0
 21 20  2  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
 25 24  2  0  0  0  0
  3  2  1  0  0  0  0
 24 23  1  0  0  0  0
  2  1  1  0  0  0  0
 20 50  1  0  0  0  0
 19 49  1  0  0  0  0
 18 48  1  0  0  0  0
 22 51  1  0  0  0  0
 27 55  1  0  0  0  0
 26 54  1  0  0  0  0
 25 53  1  0  0  0  0
 24 52  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 12 41  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
  7 36  1  0  0  0  0
  6 35  1  0  0  0  0
  5 34  1  0  0  0  0
  4 33  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C([H])([H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])OC1=C2C(N([H])C3=C2C([H])=C([H])C([H])=C3[H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O3/c1-27-21-11-4-5-12-22(21)29-17-15-25-14-7-16-28-23-13-6-10-20-24(23)18-8-2-3-9-19(18)26-20/h2-6,8-13,25-26H,7,14-17H2,1H3

> <INCHI_KEY>
ZIIMCNZAFNETMV-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O3

> <MOLECULAR_WEIGHT>
390.483

> <EXACT_MASS>
390.194342705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.89097571864119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(9H-carbazol-4-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.115149088999999

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.943366842162437

> <JCHEM_PKA_STRONGEST_BASIC>
9.303795941033785

> <JCHEM_POLAR_SURFACE_AREA>
55.51

> <JCHEM_REFRACTIVITY>
114.54060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(9H-carbazol-4-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.2016   -0.7244    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.6769    1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -0.3316    2.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.0615    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175    0.2636    2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442    0.3157    4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    0.0520    4.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8058   -0.5230    4.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5384    0.2749    4.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -0.5636    3.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.2063    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.7210    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.0316   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.5191   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.1260   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    2.5031   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    3.1690   -3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.4846   -4.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    1.1121   -4.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    0.2120   -5.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -1.0432   -4.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -2.2394   -5.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -3.3811   -4.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -3.3258   -3.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.1210   -2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.9523   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.4095   -3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -1.4733   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.0287   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    0.2626   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -0.1009    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    0.4678    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.5558    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    0.0784    5.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    1.2866    3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.2659    5.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.1678    4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -0.3155    5.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.2684    3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    1.0042    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6722    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -1.5226    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.1880    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.6565   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.8667    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    3.0531   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    4.2379   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    3.0088   -5.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    0.4434   -6.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.2866   -6.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.3263   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -4.2247   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -2.0888   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 17 16  1  0
 29 28  1  0
 16 15  1  0
 23 22  1  0
 15 14  1  0
 22 21  1  0
 14 13  1  0
 13 12  1  0
 18 17  1  0
 12 11  1  0
 23 28  2  0
 11 10  1  0
 17 29  2  0
 10  9  1  0
  9  8  1  0
 28 27  1  0
 21 29  1  0
  3  8  2  0
 27 26  2  0
  8  7  1  0
 20 19  1  0
  7  6  2  0
 26 25  1  0
  6  5  1  0
 21 20  2  0
  5  4  2  0
  4  3  1  0
 25 24  2  0
  3  2  1  0
 24 23  1  0
  2  1  1  0
 20 50  1  0
 19 49  1  0
 18 48  1  0
 22 51  1  0
 27 55  1  0
 26 54  1  0
 25 53  1  0
 24 52  1  0
 15 46  1  0
 15 47  1  0
 14 44  1  0
 14 45  1  0
 13 42  1  0
 13 43  1  0
 12 41  1  0
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
  7 36  1  0
  6 35  1  0
  5 34  1  0
  4 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.202  -0.724   0.194  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.072  -0.677   1.609  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.184  -0.332   2.330  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.444  -0.062   1.790  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.518   0.264   2.627  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.344   0.316   4.010  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.093   0.052   4.561  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.020  -0.250   3.721  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.806  -0.523   4.302  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.010   0.672   4.360  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.538   0.275   4.559  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.014  -0.564   3.483  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.299   0.206   2.269  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.899  -0.721   1.210  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.231   0.032  -0.077  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.012   0.519  -0.652  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.274   1.126  -1.862  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.524   2.503  -1.867  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.763   3.169  -3.066  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.742   2.485  -4.285  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.460   1.112  -4.260  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.360   0.212  -5.295  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.048  -1.043  -4.830  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.152  -2.239  -5.530  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.464  -3.381  -4.787  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.573  -3.326  -3.400  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.369  -2.121  -2.717  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.052  -0.952  -3.442  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.215   0.410  -3.079  0.00  0.00           C+0
HETATM   30  H   UNK     0      -3.940  -1.473  -0.112  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.237  -1.029  -0.219  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.445   0.263  -0.213  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.628  -0.101   0.721  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.495   0.468   2.197  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.184   0.556   4.657  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.951   0.078   5.637  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.119   1.287   3.458  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.338   1.266   5.221  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.080   1.168   4.707  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.467  -0.316   5.481  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.697  -1.268   3.258  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.016   1.004   2.496  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.612   0.672   1.881  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.184  -1.523   0.983  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.813  -1.188   1.596  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.731  -0.657  -0.770  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.909   0.867   0.142  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.530   3.053  -0.930  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.963   4.238  -3.055  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.927   3.009  -5.218  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.490   0.443  -6.268  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.069  -2.287  -6.611  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.625  -4.326  -5.300  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.817  -4.225  -2.839  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.457  -2.089  -1.636  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    5    3   33                                                  
CONECT    5    6    4   34                                                  
CONECT    6    7    5   35                                                  
CONECT    7    8    6   36                                                  
CONECT    8    9    3    7                                                  
CONECT    9   10    8                                                       
CONECT   10   11    9   37   38                                             
CONECT   11   12   10   39   40                                             
CONECT   12   13   11   41                                                  
CONECT   13   14   12   42   43                                             
CONECT   14   15   13   44   45                                             
CONECT   15   16   14   46   47                                             
CONECT   16   17   15                                                       
CONECT   17   16   18   29                                                  
CONECT   18   19   17   48                                                  
CONECT   19   18   20   49                                                  
CONECT   20   19   21   50                                                  
CONECT   21   22   29   20                                                  
CONECT   22   23   21   51                                                  
CONECT   23   22   28   24                                                  
CONECT   24   25   23   52                                                  
CONECT   25   26   24   53                                                  
CONECT   26   27   25   54                                                  
CONECT   27   28   26   55                                                  
CONECT   28   29   23   27                                                  
CONECT   29   28   17   21                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
   -3.2016   -0.7244    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.6769    1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -0.3316    2.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.0615    1.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175    0.2636    2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442    0.3157    4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0929    0.0520    4.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -0.2502    3.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -0.5230    4.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.6715    4.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    0.2749    4.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -0.5636    3.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.2063    2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.7210    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    0.0316   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    0.5191   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.1260   -1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5235    2.5031   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    3.1690   -3.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.4846   -4.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    1.1121   -4.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    0.2120   -5.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -1.0432   -4.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -2.2394   -5.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -3.3811   -4.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -3.3258   -3.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.1210   -2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.9523   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.4095   -3.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -1.4733   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.0287   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447    0.2626   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276   -0.1009    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    0.4678    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1840    0.5558    4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    0.0784    5.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    1.2866    3.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.2659    5.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.1678    4.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4669   -0.3155    5.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -1.2684    3.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    1.0042    2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    0.6722    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -1.5226    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.1880    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.6565   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.8667    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    3.0531   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    4.2379   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    3.0088   -5.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    0.4434   -6.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -2.2866   -6.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -4.3263   -5.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -4.2247   -2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -2.0888   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 17 16  1  0
 29 28  1  0
 16 15  1  0
 23 22  1  0
 15 14  1  0
 22 21  1  0
 14 13  1  0
 13 12  1  0
 18 17  1  0
 12 11  1  0
 23 28  2  0
 11 10  1  0
 17 29  2  0
 10  9  1  0
  9  8  1  0
 28 27  1  0
 21 29  1  0
  3  8  2  0
 27 26  2  0
  8  7  1  0
 20 19  1  0
  7  6  2  0
 26 25  1  0
  6  5  1  0
 21 20  2  0
  5  4  2  0
  4  3  1  0
 25 24  2  0
  3  2  1  0
 24 23  1  0
  2  1  1  0
 20 50  1  0
 19 49  1  0
 18 48  1  0
 22 51  1  0
 27 55  1  0
 26 54  1  0
 25 53  1  0
 24 52  1  0
 15 46  1  0
 15 47  1  0
 14 44  1  0
 14 45  1  0
 13 42  1  0
 13 43  1  0
 12 41  1  0
 11 39  1  0
 11 40  1  0
 10 37  1  0
 10 38  1  0
  7 36  1  0
  6 35  1  0
  5 34  1  0
  4 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₃

Average Mass

390.4830 Da

Monoisotopic Mass

390.19434 Da

IUPAC Name

[3-(9H-carbazol-4-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine

Traditional Name

[3-(9H-carbazol-4-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine

CAS Registry Number

Not Available

SMILES

[H]N(C([H])([H])C([H])([H])OC1=C(OC([H])([H])[H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])OC1=C2C(N([H])C3=C2C([H])=C([H])C([H])=C3[H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C24H26N2O3/c1-27-21-11-4-5-12-22(21)29-17-15-25-14-7-16-28-23-13-6-10-20-24(23)18-8-2-3-9-19(18)26-20/h2-6,8-13,25-26H,7,14-17H2,1H3

InChI Key

ZIIMCNZAFNETMV-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indole
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Secondary amine
Ether
Secondary aliphatic amine
Azacycle
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen 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	4.59	ALOGPS
logP	4.12	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.54 m³·mol⁻¹	ChemAxon
Polarizability	43.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

15461453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zielinska-Pisklak, M. A., et al. (2011). Zielinska-Pisklak, M. A., et al, Magn. Reson. Chem. 49, 284 (2011). Mag. Reson. Chem..

Showing NP-Card for carvedilol (NP0040668)

MOL for NP0040668 (carvedilol)

3D MOL for NP0040668 (carvedilol)

3D SDF for NP0040668 (carvedilol)

3D-SDF for NP0040668 (carvedilol)

PDB for NP0040668 (carvedilol)

3D PDB for NP0040668 (carvedilol)

SMILES for NP0040668 (carvedilol)

INCHI for NP0040668 (carvedilol)

Structure for NP0040668 (carvedilol)

3D Structure for NP0040668 (carvedilol)