NP-MRD: Showing NP-Card for 3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione (NP0264685)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 08:19:39 UTC

Updated at

2022-09-08 08:19:40 UTC

NP-MRD ID

NP0264685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione

Description

3,5-Dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. 3,5-Dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508292D          

 26 30  0  0  0  0            999 V2000
   -0.5902   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.0449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.4011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.8601    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.3744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -4.7136   -1.4349   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.4526   -0.0553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    0.8935    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816    1.4688    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    0.4289    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3662   -0.7519   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.9384   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0899   -3.0233   -0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -1.8062   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.6570   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.5321    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    1.6872    0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    2.8731    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    2.8112    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -0.4724   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.0730   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    1.1758   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    1.8480   -2.9387 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    1.9349   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    2.9845   -0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615    1.4151    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.3012    2.8187 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    0.3320    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -1.8465    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -2.7996   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372   -2.9669   -0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5409   -1.8846   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196   -2.2353    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058   -0.9518   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    1.4063    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    3.3203    1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    3.6249   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    3.0916    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    3.5910   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -0.4116   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -0.0507    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -2.2275    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.7752    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3395   -2.4161   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -3.7673   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -3.9237   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 15  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  6  2  1  0
 26  9  1  0
  5  4  1  0
 23 15  1  0
 10 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
 14 33  1  0
 14 34  1  0
 13 31  1  0
 13 32  1  0
 24 37  1  0
 24 38  1  0
 25 39  1  0
 25 40  1  0
 26 41  1  0
 16 35  1  0
 23 36  1  0
M  END


  Mrv1533004241508292D          

 26 30  0  0  0  0            999 V2000
   -0.5902   -0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   -0.0449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.4011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548   -1.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3457    1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498    1.8601    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5663    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.3744    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C=C2CCN=C3C2=C1C(=O)C1=C3C2(CCN1)C=C(Br)C(=O)C(Br)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15Br2N3O2/c1-24-8-9-2-4-22-14-12(9)16(24)18(26)15-13(14)19(3-5-23-15)6-10(20)17(25)11(21)7-19/h6-8,23H,2-5H2,1H3

> <INCHI_KEY>
RZOQYNKZXIRKBG-UHFFFAOYSA-N

> <FORMULA>
C19H15Br2N3O2

> <MOLECULAR_WEIGHT>
477.156

> <EXACT_MASS>
474.953103

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
40.56116945135838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.0182295046666665

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54458190637244

> <JCHEM_PKA_STRONGEST_BASIC>
7.460943829282323

> <JCHEM_POLAR_SURFACE_AREA>
63.46

> <JCHEM_REFRACTIVITY>
110.67669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione

> <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      -1.102  -1.088   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.066  -0.084   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.059   1.451   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.362   2.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.871   3.498   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.385   3.783   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.388   2.615   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.879   1.162   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.644  -0.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.843  -1.825   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.582  -3.177   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.122  -3.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.923  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.184  -0.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.445   0.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.245   2.121   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0       5.506   3.472   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0       7.785   2.086   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.585   3.401   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.524   0.734   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.723  -0.581   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0      10.063   0.699   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0       2.304  -1.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.503  -3.105   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.565  -0.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.365   0.877   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   21                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   14                                                       
CONECT   22   20                                                            
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2   26                                                  
CONECT   26   25    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
Discorhabdine C	ChEMBL
Discorhabdin P	ChEMBL

Chemical Formula

C₁₉H₁₅Br₂N₃O₂

Average Mass

477.1560 Da

Monoisotopic Mass

474.95310 Da

IUPAC Name

3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione

Traditional Name

3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione

CAS Registry Number

Not Available

SMILES

CN1C=C2CCN=C3C2=C1C(=O)C1=C3C2(CCN1)C=C(Br)C(=O)C(Br)=C2

InChI Identifier

InChI=1S/C19H15Br2N3O2/c1-24-8-9-2-4-22-14-12(9)16(24)18(26)15-13(14)19(3-5-23-15)6-10(20)17(25)11(21)7-19/h6-8,23H,2-5H2,1H3

InChI Key

RZOQYNKZXIRKBG-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 phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Phenanthrolines

Sub Class

Not Available

Direct Parent

Phenanthrolines

Alternative Parents

Substituents

1,7-phenanthroline
Pyrrolo[4,3,2-de]quinoline
Pyrroloquinoline
Indole or derivatives
Aryl ketone
Tetrahydropyridine
N-methylpyrrole
Substituted pyrrole
Alpha-haloketone
Heteroaromatic compound
Pyrrole
Ketimine
Ketone
Cyclic ketone
Secondary aliphatic amine
Enamine
Azacycle
Bromoalkene
Haloalkene
Organic 1,3-dipolar compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Vinyl halide
Vinyl bromide
Organobromide
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Amine
Imine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	3.43	ALOGPS
logP	2.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	19.54	ChemAxon
pKa (Strongest Basic)	7.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	110.68 m³·mol⁻¹	ChemAxon
Polarizability	40.56 Å³	ChemAxon
Number of Rings	5	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

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

9891193

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-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione (NP0264685)

MOL for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

3D MOL for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

3D SDF for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

3D-SDF for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

PDB for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

3D PDB for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

SMILES for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

INCHI for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

Structure for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)

3D Structure for NP0264685 (3,5-dibromo-10'-methyl-6',10',15'-triazaspiro[cyclohexane-1,3'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),2,2'(7'),5,9'(16'),11'-hexaene-4,8'-dione)