NP-MRD: Showing NP-Card for 4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol (NP0220403)

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Record Information

Version

2.0

Created at

2022-09-05 21:42:21 UTC

Updated at

2022-09-05 21:42:21 UTC

NP-MRD ID

NP0220403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol

Description

4-Ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]Hexadeca-1,9(16),10,12,14-pentaen-15-ol belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. 4-Ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]Hexadeca-1,9(16),10,12,14-pentaen-15-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503152D          

 25 28  0  0  0  0            999 V2000
    5.4407   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    1.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -1.4101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    1.5464    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
  7 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.5729   -0.8039    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    0.0114    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -0.0398   -0.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7974    0.4551   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.4258   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.5287   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.2464   -0.8702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3521    0.6368    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    1.2594    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    2.1730    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    2.6061    2.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.4224    2.5965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    1.7178    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    1.5728    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.7607    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    0.0745   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.2227   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.0326    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.4794   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -0.1354   -2.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -1.9792   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    0.8531    0.4537 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1305    0.5027    1.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -0.5110    2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.7402    3.2457 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -0.6633    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -1.6181    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    0.8314   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.3035   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495    1.4582   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    0.6102   -2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -2.0202   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -1.9988    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -2.2765   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -1.9212   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    0.3028   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904    3.0391    3.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073    2.1137    2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    0.6817    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462   -0.5400   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    0.0827   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.7990   -2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -0.9585   -3.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -2.3140    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -2.0525   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -2.5811   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    1.9174    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  3  2  1  1
  2  1  2  3
 22  3  1  0
 18  9  1  0
 19  7  1  0
 18 13  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  6
 22 47  1  1
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
M  END


  Mrv1533004201503152D          

 25 28  0  0  0  0            999 V2000
    5.4407   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526    1.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -1.4101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    1.5464    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 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
  7 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0220403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CCC2C(C1N=C=S)=C1C(=O)NC3=CC=CC(=C13)C2(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2OS/c1-5-21(4)10-9-13-16(18(21)22-11-25)17-15-12(20(13,2)3)7-6-8-14(15)23-19(17)24/h5-8,13,18H,1,9-10H2,2-4H3,(H,23,24)

> <INCHI_KEY>
NQEQFUOQGBHGNH-UHFFFAOYSA-N

> <FORMULA>
C21H22N2OS

> <MOLECULAR_WEIGHT>
350.48

> <EXACT_MASS>
350.14528451

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.251785244942404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12-tetraen-15-one

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
4.882250073333335

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.278468457662864

> <JCHEM_PKA_STRONGEST_BASIC>
-0.768352825382994

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
106.2275

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12-tetraen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      10.156  -0.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.707   1.283   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.789   2.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.498   3.661   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.125   2.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.043   1.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.671   0.727   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.271  -0.760   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.239  -1.957   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.733  -0.839   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.182   0.599   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.745   1.152   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.505   2.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.703   3.642   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462   3.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.380   1.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.835   3.803   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.185   5.199   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.629   5.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.334   0.585   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.252  -0.952   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.543  -1.792   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0      10.834  -2.632   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0      11.236   1.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.839   2.887   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    7   11                                                  
CONECT   17   15    5   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    6    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    2   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂N₂OS

Average Mass

350.4800 Da

Monoisotopic Mass

350.14528 Da

IUPAC Name

4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12-tetraen-15-one

Traditional Name

4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12-tetraen-15-one

CAS Registry Number

Not Available

SMILES

CC1(CCC2C(C1N=C=S)=C1C(=O)NC3=CC=CC(=C13)C2(C)C)C=C

InChI Identifier

InChI=1S/C21H22N2OS/c1-5-21(4)10-9-13-16(18(21)22-11-25)17-15-12(20(13,2)3)7-6-8-14(15)23-19(17)24/h5-8,13,18H,1,9-10H2,2-4H3,(H,23,24)

InChI Key

NQEQFUOQGBHGNH-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Naphthalene
Indole or derivatives
Dihydroindole
Benzenoid
Carboxamide group
Isothiocyanate
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur 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	5.42	ALOGPS
logP	4.88	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	106.23 m³·mol⁻¹	ChemAxon
Polarizability	38.25 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

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

14314378

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol (NP0220403)

MOL for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D MOL for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D SDF for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D-SDF for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

PDB for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D PDB for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

SMILES for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

INCHI for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

Structure for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D Structure for NP0220403 (4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)