NP-MRD: Showing NP-Card for 1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one (NP0281540)

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Record Information

Version

2.0

Created at

2022-09-09 07:57:16 UTC

Updated at

2022-09-09 07:57:16 UTC

NP-MRD ID

NP0281540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one

Description

1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one is found in Piper macropiper.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209572D          

 45 50  0  0  1  0            999 V2000
    8.6495    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.9313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8636    2.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2761    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    0.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    1.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3386    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -0.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    3.1448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8678    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    3.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8053    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0428    5.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    4.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    5.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    5.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    4.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    5.4063    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  2  0  0  0  0
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  6  5  1  1  0  0  0
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  7  8  1  1  0  0  0
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  7 17  1  0  0  0  0
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 17 29  1  0  0  0  0
  6 29  1  0  0  0  0
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 32 33  1  0  0  0  0
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 36 37  1  0  0  0  0
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 37 38  2  0  0  0  0
  5 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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    5.2162    0.2939    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -0.4308   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771    0.0721   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.6037   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -0.1660   -0.7579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4272   -0.8629    0.3007 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092209572D          

 45 50  0  0  1  0            999 V2000
    8.6495    3.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    3.1448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8678    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    4.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    3.8593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    3.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    5.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7916    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    4.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    5.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    5.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    4.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    5.4063    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  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
 23 28  1  0  0  0  0
 17 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
  5 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OCOC2=CC(=C1)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)N1CCC=CC1=O)C1=CC(OC)=C(OC)C(OC)=C1)C(=O)N1CCC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N2O10/c1-40-20-13-18(14-21(41-2)30(20)43-4)26-28(32(38)34-11-7-5-9-24(34)36)27(29(26)33(39)35-12-8-6-10-25(35)37)19-15-22(42-3)31-23(16-19)44-17-45-31/h5-6,9-10,13-16,26-29H,7-8,11-12,17H2,1-4H3/t26-,27-,28-,29-/m1/s1

> <INCHI_KEY>
RANXPERGLCULGS-CXDXLJMYSA-N

> <FORMULA>
C33H34N2O10

> <MOLECULAR_WEIGHT>
618.639

> <EXACT_MASS>
618.221345303

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.73728817485244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,3R,4S)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one

> <JCHEM_LOGP>
2.2074319823333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7637421351093

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.161682143776826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1318281237093673

> <JCHEM_POLAR_SURFACE_AREA>
130.14000000000001

> <JCHEM_REFRACTIVITY>
161.53949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,3R,4S)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      16.146   6.242   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.812   5.472   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.478   6.242   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.145   5.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.811   6.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.477   5.472   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.079   3.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.849   2.651   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.079   1.317   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      11.389   2.651   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.159   3.984   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.699   3.984   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.469   2.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.699   1.317   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.159   1.317   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.389  -0.017   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.990   5.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.220   7.204   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.990   8.538   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       5.680   7.204   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.910   5.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.370   5.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.600   7.204   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.370   8.538   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.910   8.538   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.680   9.871   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.811   7.782   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.145   8.552   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.145  10.092   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.478  10.862   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.478   7.782   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.812   8.552   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.812  10.092   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17    7   18   29                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   18                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   17    6   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39    5   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40    3   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄N₂O₁₀

Average Mass

618.6390 Da

Monoisotopic Mass

618.22135 Da

IUPAC Name

1-[(1R,2R,3R,4S)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one

Traditional Name

1-[(1R,2R,3R,4S)-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=CC(=C1)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)N1CCC=CC1=O)C1=CC(OC)=C(OC)C(OC)=C1)C(=O)N1CCC=CC1=O

InChI Identifier

InChI=1S/C33H34N2O10/c1-40-20-13-18(14-21(41-2)30(20)43-4)26-28(32(38)34-11-7-5-9-24(34)36)27(29(26)33(39)35-12-8-6-10-25(35)37)19-15-22(42-3)31-23(16-19)44-17-45-31/h5-6,9-10,13-16,26-29H,7-8,11-12,17H2,1-4H3/t26-,27-,28-,29-/m1/s1

InChI Key

RANXPERGLCULGS-CXDXLJMYSA-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
Piper macropiper	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.21	ChemAxon
pKa (Strongest Acidic)	18.16	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	161.54 m³·mol⁻¹	ChemAxon
Polarizability	63.74 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one (NP0281540)

MOL for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

3D MOL for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

3D SDF for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

3D-SDF for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

PDB for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

3D PDB for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

SMILES for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

INCHI for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

Structure for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)

3D Structure for NP0281540 (1-[(1r,2r,3r,4s)-2-(7-methoxy-2h-1,3-benzodioxol-5-yl)-3-(2-oxo-5,6-dihydropyridine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-5,6-dihydropyridin-2-one)