NP-MRD: Showing NP-Card for 4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione (NP0285515)

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Record Information

Version

2.0

Created at

2022-09-09 13:43:05 UTC

Updated at

2022-09-09 13:43:05 UTC

NP-MRD ID

NP0285515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

Description

4-Benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-triene-3,6-dione belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on 4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-triene-3,6-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215432D          

 60 70  0  0  0  0            999 V2000
   -0.2299    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    0.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5503    1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    0.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   -0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8639    0.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7875    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2859    3.2606    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  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  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 27 36  1  0  0  0  0
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M  END

     RDKit          3D

106116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092215432D          

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M  END
> <DATABASE_ID>
NP0285515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(CC2=CC=CC=C2)C(=O)N2C(CC3(C2NC2=CC=CC=C32)C23CC4N(C2N(C=CC2=CC=CC=C2)C2=CC=CC=C32)C(=O)C(CC2=CC=CC=C2)N(C)C4=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H46N6O4/c1-52-39(28-33-18-8-4-9-19-33)45(59)55-41(43(52)57)30-49(35-22-12-14-24-37(35)51-47(49)55)50-31-42-44(58)53(2)40(29-34-20-10-5-11-21-34)46(60)56(42)48(50)54(38-25-15-13-23-36(38)50)27-26-32-16-6-3-7-17-32/h3-27,39-42,47-48,51H,28-31H2,1-2H3

> <INCHI_KEY>
JFPDNRWQLIIEKO-UHFFFAOYSA-N

> <FORMULA>
C50H46N6O4

> <MOLECULAR_WEIGHT>
794.956

> <EXACT_MASS>
794.358053985

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
84.70644995648146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_LOGP>
6.557293705333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.336671195965444

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.154121318736113

> <JCHEM_PKA_STRONGEST_BASIC>
2.1108758281668596

> <JCHEM_POLAR_SURFACE_AREA>
96.50999999999999

> <JCHEM_REFRACTIVITY>
230.14469999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <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      -0.429   2.766   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.152   3.136   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.099   2.112   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.173   0.818   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.554   2.617   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.120   1.888   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.244   2.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.898   1.546   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.022   2.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.588   1.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.043   2.374   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.227   3.591   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.990   1.350   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.331   2.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.699  -0.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.855  -1.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.318  -0.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.490   0.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.902   1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.141   0.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.969  -0.965   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.557  -1.581   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.243  -0.666   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.243  -2.256   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       9.079   0.342   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       7.551   0.151   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.427  -0.901   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.529  -2.463   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.388  -3.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.707  -5.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.161  -5.538   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.448  -7.051   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.281  -8.056   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.827  -7.548   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.540  -6.034   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.079  -0.157   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.623  -0.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.459   0.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.750   1.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.205   2.364   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.370   1.355   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.772   3.131   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.937   2.123   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.392   2.627   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.683   4.139   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.519   5.147   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.063   4.643   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       6.715   5.387   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       5.591   4.335   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.063   4.144   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.899   5.153   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.183   6.737   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.443   4.648   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.264   5.754   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.176   5.152   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.373   3.625   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.794   3.032   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.018   3.966   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.821   5.493   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.400   6.086   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   42   49                                             
CONECT    8    7    9   26   41                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   10   26                                                  
CONECT   26   25    8   27                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
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   27   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36    8                                                  
CONECT   42    7   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48    7   50                                                  
CONECT   50   49    5   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    2   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₄₆N₆O₄

Average Mass

794.9560 Da

Monoisotopic Mass

794.35805 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C(CC2=CC=CC=C2)C(=O)N2C(CC3(C2NC2=CC=CC=C32)C23CC4N(C2N(C=CC2=CC=CC=C2)C2=CC=CC=C32)C(=O)C(CC2=CC=CC=C2)N(C)C4=O)C1=O

InChI Identifier

InChI=1S/C50H46N6O4/c1-52-39(28-33-18-8-4-9-19-33)45(59)55-41(43(52)57)30-49(35-22-12-14-24-37(35)51-47(49)55)50-31-42-44(58)53(2)40(29-34-20-10-5-11-21-34)46(60)56(42)48(50)54(38-25-15-13-23-36(38)50)27-26-32-16-6-3-7-17-32/h3-27,39-42,47-48,51H,28-31H2,1-2H3

InChI Key

JFPDNRWQLIIEKO-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 pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
Styrene
N-alkylpiperazine
N-methylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Pyrrole
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Enamine
Organic nitrogen compound
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen 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

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

78410542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione (NP0285515)

MOL for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D MOL for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D SDF for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D-SDF for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

PDB for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D PDB for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

SMILES for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

INCHI for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

Structure for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D Structure for NP0285515 (4-benzyl-9-{4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl}-5-methyl-16-(2-phenylethenyl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)