NP-MRD: Showing NP-Card for SF2809-I (NP0005290)

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Record Information

Version

2.0

Created at

2020-12-09 02:34:22 UTC

Updated at

2021-07-15 16:51:35 UTC

NP-MRD ID

NP0005290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SF2809-I

Provided By

NPAtlas

Description

SF2809-I belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. SF2809-I is found in Dactylosporangium. SF2809-I was first documented in 2004 (PMID: 15112956). Based on a literature review very few articles have been published on SF2809-I (PMID: 15112955).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242121113D          

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    3.9107   -0.7948   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -2.0109    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -4.2833    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -5.2259    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -3.9433    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.7364    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  7  1  0  0  0  0
 21 10  1  0  0  0  0
 29 24  1  0  0  0  0
 18 13  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)N(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C(C2=C([H])C([H])=C([H])C([H])=C2N1[H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N3O3/c1-14(27)24-12-11-16-15-7-3-5-9-19(15)25-20(16)13-18-22(28)17-8-4-6-10-21(17)26(2)23(18)29/h3-10,25,28H,11-13H2,1-2H3,(H,24,27)

> <INCHI_KEY>
XXLRISSQNXIRTP-UHFFFAOYSA-N

> <FORMULA>
C23H23N3O3

> <MOLECULAR_WEIGHT>
389.455

> <EXACT_MASS>
389.173941613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.44185337663288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{2-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H-indol-3-yl}ethyl)acetamide

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
1.777716539

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.772053660507787

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.289843559080329

> <JCHEM_PKA_STRONGEST_BASIC>
-1.170576384074327

> <JCHEM_POLAR_SURFACE_AREA>
85.43

> <JCHEM_REFRACTIVITY>
113.13070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl}ethyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4244    4.6458   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    3.7574    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    4.0758    1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.5290   -0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    1.6436    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.4433   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.5625   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.5893   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.5144   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    0.2502   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    0.4271    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.8603    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.1889    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    0.3860    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.1482    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -0.2809    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -0.4684   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.2401   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.4186   -1.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -0.8733   -2.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.1807   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -0.3569   -3.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -1.7404    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -2.4799    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -3.7091    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.2426    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -3.5530    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -2.3229    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -1.7512    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    4.0382   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    4.9363   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    5.5090    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    2.2781   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    2.2541    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.3517    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.7910   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.0321   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.4891   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    0.5627   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.0524    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.7216    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    0.2895    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845   -0.4617    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8088   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.9003   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -0.2403   -3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -0.7948   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -2.0109    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -4.2833    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -5.2259    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -3.9433    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.7364    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  7  1  0
 21 10  1  0
 29 24  1  0
 18 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.424   4.646  -0.353  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.398   3.757   0.245  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.784   4.076   1.310  0.00  0.00           O+0
HETATM    4  N   UNK     0      -4.101   2.529  -0.394  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.084   1.644   0.192  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.980   0.443  -0.671  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.012  -0.563  -0.248  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.638  -0.589  -0.338  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.151   0.514  -0.949  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.611   0.250  -0.833  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.289   0.427   0.370  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.567   0.860   1.475  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.642   0.189   0.500  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.254   0.386   1.724  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.600   0.148   1.847  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.315  -0.281   0.754  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.682  -0.468  -0.450  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.336  -0.240  -0.610  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.703  -0.419  -1.784  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.492  -0.873  -2.913  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.377  -0.181  -1.894  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.812  -0.357  -3.004  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.152  -1.740   0.197  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.199  -2.480   0.643  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.230  -3.709   1.256  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.446  -4.243   1.614  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.613  -3.553   1.360  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.567  -2.323   0.745  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.358  -1.751   0.369  0.00  0.00           C+0
HETATM   30  H   UNK     0      -6.336   4.038  -0.540  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.046   4.936  -1.356  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.613   5.509   0.300  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.609   2.278  -1.264  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.177   2.254   0.271  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.504   1.352   1.181  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.674   0.791  -1.701  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.010   0.032  -0.813  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.039   1.489  -0.499  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.055   0.563  -2.059  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.590   1.052   1.458  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.701   0.722   2.584  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.125   0.290   2.791  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.385  -0.462   0.884  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.264  -0.809  -1.305  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.888  -1.900  -2.733  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.402  -0.240  -3.068  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.911  -0.795  -3.852  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.864  -2.011   0.256  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.347  -4.283   1.475  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.511  -5.226   2.107  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.591  -3.943   1.628  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.459  -1.736   0.523  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6   34   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6    8   29                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   38   39                                             
CONECT   10    9   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   40                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   45   46   47                                             
CONECT   21   19   22   10                                                  
CONECT   22   21                                                            
CONECT   23    8   24   48                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28   51                                                  
CONECT   28   27   29   52                                                  
CONECT   29   28    7   24                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
   -5.4244    4.6458   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    3.7574    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    4.0758    1.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    2.5290   -0.3943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839    1.6436    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.4433   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.5625   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.5893   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    0.5144   -0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    0.2502   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    0.4271    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.8603    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.1889    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    0.3860    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.1482    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147   -0.2809    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -0.4684   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -0.2401   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.4186   -1.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -0.8733   -2.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.1807   -1.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119   -0.3569   -3.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -1.7404    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -2.4799    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -3.7091    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -4.2426    1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -3.5530    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -2.3229    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585   -1.7512    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3361    4.0382   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0464    4.9363   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133    5.5090    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    2.2781   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    2.2541    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    1.3517    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    0.7910   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    0.0321   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.4891   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    0.5627   -2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    1.0524    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.7216    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    0.2895    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845   -0.4617    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8088   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.9003   -2.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019   -0.2403   -3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -0.7948   -3.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -2.0109    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -4.2833    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -5.2259    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -3.9433    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.7364    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 15 16  2  0
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  8 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29  7  1  0
 21 10  1  0
 29 24  1  0
 18 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  9 38  1  0
  9 39  1  0
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 15 42  1  0
 16 43  1  0
 17 44  1  0
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 20 47  1  0
 23 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(2-{2-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H-indol-3-yl}ethyl)ethanimidate	Generator

Chemical Formula

C₂₃H₂₃N₃O₃

Average Mass

389.4550 Da

Monoisotopic Mass

389.17394 Da

IUPAC Name

N-(2-{2-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H-indol-3-yl}ethyl)acetamide

Traditional Name

N-(2-{2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl}ethyl)acetamide

CAS Registry Number

Not Available

SMILES

CN1C(=O)C(CC2=C(CCNC(C)=O)C3=CC=CC=C3N2)=C(O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H23N3O3/c1-14(27)24-12-11-16-15-7-3-5-9-19(15)25-20(16)13-18-22(28)17-8-4-6-10-21(17)26(2)23(18)29/h3-10,25,28H,11-13H2,1-2H3,(H,24,27)

InChI Key

XXLRISSQNXIRTP-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Dactylosporangium	NPAtlas	15112956

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

Dihydroquinolone
Hydroxyquinoline
N-acetyl-2-arylethylamine
Dihydroquinoline
3-alkylindole
Indole
Indole or derivatives
Hydroxypyridine
Pyridinone
Pyridine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Acetamide
Vinylogous acid
Lactam
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	2.45	ALOGPS
logP	1.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.29	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.13 m³·mol⁻¹	ChemAxon
Polarizability	43.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002235

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19059363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54702732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tani M, Harimaya K, Gyobu Y, Sasaki T, Takenouchi O, Kawamura T, Kamimura T, Harada T: SF2809 compounds, novel chymase inhibitors from Dactylosporangium sp. 2. Structural elucidation. J Antibiot (Tokyo). 2004 Feb;57(2):89-96. doi: 10.7164/antibiotics.57.89. [PubMed:15112956 ]
Tani M, Gyobu Y, Sasaki T, Takenouchi O, Kawamura T, Kamimura T, Harada T: SF2809 compounds, novel chymase inhibitors from Dactylosporangium sp. 1. Taxonomy, fermentation, isolation and biological properties. J Antibiot (Tokyo). 2004 Feb;57(2):83-8. doi: 10.7164/antibiotics.57.83. [PubMed:15112955 ]

Showing NP-Card for SF2809-I (NP0005290)

MOL for NP0005290 (SF2809-I)

3D MOL for NP0005290 (SF2809-I)

3D SDF for NP0005290 (SF2809-I)

3D-SDF for NP0005290 (SF2809-I)

PDB for NP0005290 (SF2809-I)

3D PDB for NP0005290 (SF2809-I)

SMILES for NP0005290 (SF2809-I)

INCHI for NP0005290 (SF2809-I)

Structure for NP0005290 (SF2809-I)

3D Structure for NP0005290 (SF2809-I)