NP-MRD: Showing NP-Card for 6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol (NP0196982)

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Record Information

Version

2.0

Created at

2022-09-04 15:09:53 UTC

Updated at

2022-09-04 15:09:53 UTC

NP-MRD ID

NP0196982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol

Description

6-({6-[2-(Dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-2H,6H-[1,3]dioxolo[4,5-e]isoindole-6,8-diol belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 6-({6-[2-(Dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-2H,6H-[1,3]dioxolo[4,5-e]isoindole-6,8-diol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501122D          

 29 33  0  0  0  0            999 V2000
    2.4841   -4.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -3.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -3.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -2.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3391    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.6289    2.6028   -1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    1.2844   -1.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6182    1.2782   -1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221    0.3539   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.1287   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6826   -0.8453    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -1.4074    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -2.3801    2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -2.8277    2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -2.2801    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063   -1.2832    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.7261   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.4257    0.0991 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6110    1.5003    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -0.0926    1.3593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.0143    1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -0.3325    2.1699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    0.5923    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.8388   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.4000   -1.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.7255   -2.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    1.4690   -1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    0.9088   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    0.7665   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    0.9306   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466    1.6640   -2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -3.7835    3.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.1381    3.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -3.0539    3.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    2.7415   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    2.7626   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    3.3421   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786    2.2338   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1450    1.0052   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669    0.4581   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.7365    0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -0.6097   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.3715   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.0561   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -1.0468    1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -2.6250    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.4977   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -0.3586   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374    1.8653    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -0.4553    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    1.5968   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    2.1672   -3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.5730   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -0.0482   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340   -4.1685    4.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -5.0903    3.2098 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 11  6  1  0
 19 13  1  0
 29  8  1  0
 19 18  1  0
 22 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 28 50  1  0
 28 51  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 25 48  1  0
 25 49  1  0
 21 47  1  0
 20 46  1  0
M  END


  Mrv1533004201501122D          

 29 33  0  0  0  0            999 V2000
    2.4841   -4.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -3.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -3.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -2.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3391    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196982

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCC1=CC2=C(OCO2)C=C1CC1(O)NC(=O)C2=C3OCOC3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O6/c1-23(2)6-5-12-7-16-17(28-10-27-16)8-13(12)9-21(25)14-3-4-15-19(29-11-26-15)18(14)20(24)22-21/h3-4,7-8,25H,5-6,9-11H2,1-2H3,(H,22,24)

> <INCHI_KEY>
HDYGYRAGBYWVRP-UHFFFAOYSA-N

> <FORMULA>
C21H22N2O6

> <MOLECULAR_WEIGHT>
398.415

> <EXACT_MASS>
398.147786436

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.188528033908625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-6-hydroxy-2H,6H,7H,8H-[1,3]dioxolo[4,5-e]isoindol-8-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.5011895069020258

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.890919964360622

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.887588543200778

> <JCHEM_PKA_STRONGEST_BASIC>
8.973396904574322

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
104.03469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-6-hydroxy-2H,7H-[1,3]dioxolo[4,5-e]isoindol-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       4.637  -7.514   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.867  -6.180   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.637  -4.847   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.327  -6.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.557  -4.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.017  -4.847   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.753  -6.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.293  -6.180   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.324  -7.325   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.730  -6.698   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.569  -5.167   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.063  -4.847   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.293  -3.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.753  -3.513   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.017  -2.179   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.557  -2.179   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.396  -3.711   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.396  -0.648   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.803  -0.021   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.123   1.485   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.833  -1.166   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.373  -1.166   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.404  -0.021   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.811  -0.648   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.650  -2.179   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.143  -2.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.373  -3.833   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.833  -3.833   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.063  -2.500   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   29                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   21                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂O₆

Average Mass

398.4150 Da

Monoisotopic Mass

398.14779 Da

IUPAC Name

6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-6-hydroxy-2H,6H,7H,8H-[1,3]dioxolo[4,5-e]isoindol-8-one

Traditional Name

6-({6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}methyl)-6-hydroxy-2H,7H-[1,3]dioxolo[4,5-e]isoindol-8-one

CAS Registry Number

Not Available

SMILES

CN(C)CCC1=CC2=C(OCO2)C=C1CC1(O)NC(=O)C2=C3OCOC3=CC=C12

InChI Identifier

InChI=1S/C21H22N2O6/c1-23(2)6-5-12-7-16-17(28-10-27-16)8-13(12)9-21(25)14-3-4-15-19(29-11-26-15)18(14)20(24)22-21/h3-4,7-8,25H,5-6,9-11H2,1-2H3,(H,22,24)

InChI Key

HDYGYRAGBYWVRP-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Benzodioxole
Isoindole
Phenethylamine
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Alkanolamine
Acetal
Oxacycle
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.57	ALOGPS
logP	1.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.89	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.03 m³·mol⁻¹	ChemAxon
Polarizability	41.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

21586612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol (NP0196982)

MOL for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

3D MOL for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

3D SDF for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

3D-SDF for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

PDB for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

3D PDB for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

SMILES for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

INCHI for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

Structure for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)

3D Structure for NP0196982 (6-({6-[2-(dimethylamino)ethyl]-2h-1,3-benzodioxol-5-yl}methyl)-2h-[1,3]dioxolo[4,5-e]isoindole-6,8-diol)