NP-MRD: Showing NP-Card for methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate (NP0219359)

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Record Information

Version

2.0

Created at

2022-09-05 20:19:26 UTC

Updated at

2022-09-05 20:19:27 UTC

NP-MRD ID

NP0219359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate

Description

5-[(6,7-Dimethoxyisoquinolin-1-yl)carbonyl]-1,3-benzodioxole-4-carboxylic acid methyl ester 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. methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate is found in Fumaria densiflora. Based on a literature review very few articles have been published on 5-[(6,7-Dimethoxyisoquinolin-1-yl)carbonyl]-1,3-benzodioxole-4-carboxylic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222192D          

 29 32  0  0  0  0            999 V2000
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.1576    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 22  2  0  0  0  0
 13 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.0061   -3.5954    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -2.4597    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318   -1.2076    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -1.1347    1.7141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -0.0705   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732    0.6052   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    0.1034   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -1.1080   -1.4221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.0091   -1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    2.2686   -1.6069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138    3.1415   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    2.8149   -1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    1.5369   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    1.2090   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.0358    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927   -0.4432    0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3924    0.4206    0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.9289    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -2.2147    0.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -3.1750    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -0.5963   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.6663   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    1.6988   -1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    2.1086   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    1.4116   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    0.3097    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.1430    0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530    0.8289    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    1.6119   -0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -3.2482    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   -4.1117    0.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -4.3146    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    4.1654   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788    3.5163   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    1.9373   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4723    1.0869    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472    1.0631    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3226   -0.1995    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -2.8332    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -3.2751   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -4.1333    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116   -1.3312   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    2.2280   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    2.9576   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999    1.4968    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    0.3632    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 22  1  0
 22 21  2  0
 21 18  1  0
 18 19  1  0
 19 20  1  0
 18 15  2  0
 15 16  1  0
 16 17  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 26  5  1  0
 10  9  2  0
 29 25  1  0
 13 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 23 43  1  0
 24 44  1  0
 28 45  1  0
 28 46  1  0
 21 42  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 14 35  1  0
 12 34  1  0
 11 33  1  0
M  END


  Mrv1652309052222192D          

 29 32  0  0  0  0            999 V2000
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5671   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.1576    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 22  2  0  0  0  0
 13 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C=CC2=C1OCO2)C(=O)C1=C2C=C(OC)C(OC)=CC2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17NO7/c1-25-15-8-11-6-7-22-18(13(11)9-16(15)26-2)19(23)12-4-5-14-20(29-10-28-14)17(12)21(24)27-3/h4-9H,10H2,1-3H3

> <INCHI_KEY>
YSVHFDWCDJQIJF-UHFFFAOYSA-N

> <FORMULA>
C21H17NO7

> <MOLECULAR_WEIGHT>
395.367

> <EXACT_MASS>
395.100501891

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.748752354548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2H-1,3-benzodioxole-4-carboxylate

> <JCHEM_LOGP>
2.901621409

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7245552315061556

> <JCHEM_POLAR_SURFACE_AREA>
93.18000000000002

> <JCHEM_REFRACTIVITY>
101.27340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2H-1,3-benzodioxole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      14.123  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.123  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.123  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.456  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.456  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.790  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.790  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.124   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.457  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.457  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.791  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.791  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.125  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      23.458  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.457  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.457  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.124  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.124  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.124  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.991  -2.786   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.086  -1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.991  -0.294   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21    9   13                                                  
CONECT   23    6   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25    5   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
5-[(6,7-Dimethoxyisoquinolin-1-yl)carbonyl]-1,3-benzodioxole-4-carboxylate methyl ester	Generator

Chemical Formula

C₂₁H₁₇NO₇

Average Mass

395.3670 Da

Monoisotopic Mass

395.10050 Da

IUPAC Name

methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2H-1,3-benzodioxole-4-carboxylate

Traditional Name

methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2H-1,3-benzodioxole-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C=CC2=C1OCO2)C(=O)C1=C2C=C(OC)C(OC)=CC2=CC=N1

InChI Identifier

InChI=1S/C21H17NO7/c1-25-15-8-11-6-7-22-18(13(11)9-16(15)26-2)19(23)12-4-5-14-20(29-10-28-14)17(12)21(24)27-3/h4-9H,10H2,1-3H3

InChI Key

YSVHFDWCDJQIJF-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
Fumaria densiflora	LOTUS Database	35616633

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
Benzodioxole
Pyridine carboxylic acid or derivatives
Anisole
Aryl ketone
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Ketone
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organic oxide
Aldehyde
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	2.9	ChemAxon
pKa (Strongest Basic)	3.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	93.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.27 m³·mol⁻¹	ChemAxon
Polarizability	39.75 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

8843736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10668384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate (NP0219359)

MOL for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

3D MOL for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

3D SDF for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

3D-SDF for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

PDB for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

3D PDB for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

SMILES for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

INCHI for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

Structure for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)

3D Structure for NP0219359 (methyl 5-(6,7-dimethoxyisoquinoline-1-carbonyl)-2h-1,3-benzodioxole-4-carboxylate)