NP-MRD: Showing NP-Card for n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid (NP0237074)

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Record Information

Version

2.0

Created at

2022-09-06 20:07:28 UTC

Updated at

2022-09-06 20:07:28 UTC

NP-MRD ID

NP0237074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

Description

AC1L45IH belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid is found in Claviceps purpurea. AC1L45IH is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515542D          

 44 50  0  0  0  0            999 V2000
    6.8513    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    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
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171515542D          

 44 50  0  0  0  0            999 V2000
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    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    4.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    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
  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
  6  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
 10 12  1  0  0  0  0
 12 13  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
 21 24  2  0  0  0  0
 14 24  1  0  0  0  0
 17 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  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
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0237074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)N1C(CC2=CC=CC=C2)C(=O)N2CCCC2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)

> <INCHI_KEY>
KMDKLWZQLMBIBS-UHFFFAOYSA-N

> <FORMULA>
C35H39N5O4

> <MOLECULAR_WEIGHT>
593.728

> <EXACT_MASS>
593.300204756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.20253745862212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.346373715666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.075343474805106

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.680791043104605

> <JCHEM_PKA_STRONGEST_BASIC>
7.956909273944205

> <JCHEM_POLAR_SURFACE_AREA>
105.82

> <JCHEM_REFRACTIVITY>
167.74

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{3-benzyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.789   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.455   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.788   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.250   0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.455   6.930   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       8.788   6.930   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.122   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.122  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.788  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.788  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.122  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.455  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.455  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.454   9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.454  10.780   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       6.121   8.470   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.656   8.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.751   7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.656   6.454   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   12   23                                                  
CONECT   23   22    8                                                       
CONECT   24   21   14   17                                                  
CONECT   25    4   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   43                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   27   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₉N₅O₄

Average Mass

593.7280 Da

Monoisotopic Mass

593.30020 Da

IUPAC Name

N-(1-{3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

Traditional Name

N-(1-{3-benzyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C1CN(C)C2CC3=CNC4=CC=CC(=C34)C2=C1)C(=O)N1C(CC2=CC=CC=C2)C(=O)N2CCCC2C1=O

InChI Identifier

InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)

InChI Key

KMDKLWZQLMBIBS-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
Claviceps purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Pyranodioxin
Meta-dioxane
Monocyclic benzene moiety
Oxane
Benzenoid
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	4.28	ALOGPS
logP	3.35	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.74 m³·mol⁻¹	ChemAxon
Polarizability	64.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179573

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid (NP0237074)

MOL for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D MOL for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D SDF for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D-SDF for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

PDB for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D PDB for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

SMILES for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

INCHI for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

Structure for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)

3D Structure for NP0237074 (n-(1-{3-benzyl-1,4-dioxo-tetrahydro-3h-pyrrolo[1,2-a]pyrazin-2-yl}-3-methyl-1-oxobutan-2-yl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid)