NP-MRD: Showing NP-Card for 3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate (NP0260465)

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Record Information

Version

2.0

Created at

2022-09-08 02:38:55 UTC

Updated at

2022-09-08 02:38:55 UTC

NP-MRD ID

NP0260465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate

Description

3-(5-{[6-(4-Bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]Heptadecan-5-yl]methyl}-7-methyl-decahydroquinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. 3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate is found in Huperzia lucidula. 3-(5-{[6-(4-Bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]Heptadecan-5-yl]methyl}-7-methyl-decahydroquinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513352D          

 62 70  0  0  0  0            999 V2000
    6.8126    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8254   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3136    1.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0217    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4435    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0728   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7248   -1.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2652   -2.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 34  1  0  0  0  0
  4 35  1  0  0  0  0
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 44 42  1  4  0  0  0
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 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 56 62  1  0  0  0  0
M  END

     RDKit          3D

122130  0  0  0  0  0  0  0  0999 V2000
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   -8.0295   -0.5452   -0.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241513352D          

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M  END
> <DATABASE_ID>
NP0260465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(CC2CCC3(O)C4CC5C(CC(C)CC5N(C)C4)CC3N2C(=O)C2=CC=C(Br)C=C2)C2CCCN(C2C1)C(=O)C=C(OC(=O)C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C51H60Br3N3O5/c1-30-22-36-26-47-51(61,37-27-43(36)44(23-30)55(3)29-37)19-18-41(57(47)49(59)33-8-14-39(53)15-9-33)25-35-21-31(2)24-45-42(35)5-4-20-56(45)48(58)28-46(32-6-12-38(52)13-7-32)62-50(60)34-10-16-40(54)17-11-34/h6-17,28,30-31,35-37,41-45,47,61H,4-5,18-27,29H2,1-3H3

> <INCHI_KEY>
UBIUTQWVXNHRTB-UHFFFAOYSA-N

> <FORMULA>
C51H60Br3N3O5

> <MOLECULAR_WEIGHT>
1034.769

> <EXACT_MASS>
1031.208311

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
104.27563964981337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-decahydroquinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
10.534377479333333

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.939094278238358

> <JCHEM_PKA_STRONGEST_BASIC>
10.261889091183303

> <JCHEM_POLAR_SURFACE_AREA>
90.39000000000001

> <JCHEM_REFRACTIVITY>
256.3913999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      12.717   3.187   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.508   1.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.083   1.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.874  -0.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.449  -1.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.231  -0.086   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.440   1.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.223   2.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.797   1.801   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.185   3.292   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.757   3.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.774   2.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.515   1.552   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.694   0.028   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.287  -0.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.064   0.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.417  -0.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.010   1.657   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.377   2.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.995   4.061   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.033   5.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.618   4.329   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.162  -0.581   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.589   0.275   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.806  -0.668   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.597  -2.194   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.814  -3.137   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.172  -2.776   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.963  -4.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.537  -4.884   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.320  -3.941   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0       0.895  -4.523   0.000  0.00  0.00          Br+0
HETATM   33  C   UNK     0       2.529  -2.415   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.954  -1.833   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.091  -1.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.883  -2.916   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.100  -3.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.526  -3.277   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      14.734  -1.752   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      13.517  -0.808   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.725   0.718   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.160  -1.169   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.368   0.357   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.377  -2.113   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.803  -1.530   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.020  -2.474   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      19.811  -4.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.386  -4.582   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      21.028  -4.943   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.454  -4.361   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.671  -5.304   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.463  -6.830   0.000  0.00  0.00           C+0
HETATM   53 Br   UNK     0      24.680  -7.774   0.000  0.00  0.00          Br+0
HETATM   54  C   UNK     0      22.037  -7.413   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.820  -6.469   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.011  -0.005   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.794   0.939   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.002   2.465   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.428   3.047   0.000  0.00  0.00           C+0
HETATM   60 Br   UNK     0      19.637   4.573   0.000  0.00  0.00          Br+0
HETATM   61  C   UNK     0      20.645   2.104   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.437   0.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   24                                             
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11                                                       
CONECT   23   14   24                                                       
CONECT   24   23    9   25                                                  
CONECT   25   24    6   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28                                                       
CONECT   35    4   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40    2                                                       
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   56                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   49                                                       
CONECT   56   45   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   56                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Value	Source
3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0,.0,]heptadecan-5-yl]methyl}-7-methyl-decahydroquinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoic acid	Generator
3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-decahydroquinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoic acid	Generator

Chemical Formula

C₅₁H₆₀Br₃N₃O₅

Average Mass

1034.7690 Da

Monoisotopic Mass

1031.20831 Da

IUPAC Name

3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-decahydroquinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate

Traditional Name

3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate

CAS Registry Number

Not Available

SMILES

CC1CC(CC2CCC3(O)C4CC5C(CC(C)CC5N(C)C4)CC3N2C(=O)C2=CC=C(Br)C=C2)C2CCCN(C2C1)C(=O)C=C(OC(=O)C1=CC=C(Br)C=C1)C1=CC=C(Br)C=C1

InChI Identifier

InChI=1S/C51H60Br3N3O5/c1-30-22-36-26-47-51(61,37-27-43(36)44(23-30)55(3)29-37)19-18-41(57(47)49(59)33-8-14-39(53)15-9-33)25-35-21-31(2)24-45-42(35)5-4-20-56(45)48(58)28-46(32-6-12-38(52)13-7-32)62-50(60)34-10-16-40(54)17-11-34/h6-17,28,30-31,35-37,41-45,47,61H,4-5,18-27,29H2,1-3H3

InChI Key

UBIUTQWVXNHRTB-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
Huperzia lucidula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-benzoylpiperidines

Alternative Parents

Substituents

N-benzoylpiperidine
Cinnamic acid or derivatives
Benzyloxycarbonyl
Benzoate ester
Quinolidine
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Styrene
Benzoyl
Halobenzene
Bromobenzene
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Cyclic alcohol
Enol ester
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Alcohol
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organobromide
Organohalogen 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	8.39	ALOGPS
logP	10.53	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	13.94	ChemAxon
pKa (Strongest Basic)	10.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	256.39 m³·mol⁻¹	ChemAxon
Polarizability	104.28 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate (NP0260465)

MOL for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

3D MOL for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

3D SDF for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

3D-SDF for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

PDB for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

3D PDB for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

SMILES for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

INCHI for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

Structure for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)

3D Structure for NP0260465 (3-(5-{[6-(4-bromobenzoyl)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecan-5-yl]methyl}-7-methyl-octahydro-2h-quinolin-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-1-yl 4-bromobenzoate)