NP-MRD: Showing NP-Card for 3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one (NP0321522)

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Record Information

Version

2.0

Created at

2022-09-11 23:46:23 UTC

Updated at

2022-09-11 23:46:23 UTC

NP-MRD ID

NP0321522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one

Description

Pakistanamine belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol. 3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one is found in Berberis actinacantha, Berberis orthobotrys and Berberis vulgaris. Pakistanamine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517552D          

 46 52  0  0  0  0            999 V2000
    5.0430    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    3.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171517552D          

 46 52  0  0  0  0            999 V2000
    5.0430    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5180    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    0.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7555    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    0.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    3.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    3.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    4.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    5.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    3.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    1.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    2.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    3.0609    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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  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  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  2  0  0  0  0
 21 35  1  0  0  0  0
 26 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
 15 40  1  0  0  0  0
 40 41  2  0  0  0  0
 12 41  1  0  0  0  0
 10 42  1  0  0  0  0
  5 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)C(CC1=CC=C(OC3=CC4(CC5N(C)CCC6=CC(OC)=C(OC)C4=C56)C=CC3=O)C=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3

> <INCHI_KEY>
IAFYZOROUCWFHK-UHFFFAOYSA-N

> <FORMULA>
C38H42N2O6

> <MOLECULAR_WEIGHT>
622.762

> <EXACT_MASS>
622.30428708

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.67936505364389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
5.480927319666667

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
7.67479428317612

> <JCHEM_POLAR_SURFACE_AREA>
69.7

> <JCHEM_REFRACTIVITY>
182.31379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.414   7.047   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.954   7.047   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.724   5.714   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.264   5.714   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.034   4.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.574   4.380   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.344   3.046   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      15.574   1.713   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.344   0.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.034   1.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.264   0.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.724   0.379   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.954  -0.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.414  -0.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.644   0.379   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.104   0.379   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.334   1.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.794   1.713   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.024   3.046   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.118   1.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.654   2.276   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.320   1.506   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.320  -0.034   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.013   2.276   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.013   3.816   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.320   4.586   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.830   6.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.294   6.829   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.614   8.335   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.470   9.366   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.439   5.799   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.903   6.274   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.223   7.781   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.118   4.292   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.654   3.816   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.794   4.380   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.334   4.380   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.104   3.046   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.644   3.046   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.414   1.713   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.954   1.713   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.264   3.046   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.724   3.046   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.954   4.380   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.414   4.380   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.644   5.714   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   34   36                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   19   35                                                  
CONECT   35   34   21   26                                                  
CONECT   36   19   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   17   39                                                  
CONECT   39   38                                                            
CONECT   40   15   41                                                       
CONECT   41   40   12                                                       
CONECT   42   10    5   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    3   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₆

Average Mass

622.7620 Da

Monoisotopic Mass

622.30429 Da

IUPAC Name

3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one

Traditional Name

3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C(CC1=CC=C(OC3=CC4(CC5N(C)CCC6=CC(OC)=C(OC)C4=C56)C=CC3=O)C=C1)N(C)CC2

InChI Identifier

InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3

InChI Key

IAFYZOROUCWFHK-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
Berberis actinacantha	LOTUS Database	35616633
Berberis orthobotrys	LOTUS Database	35616633
Berberis vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Proaporphines

Sub Class

Not Available

Direct Parent

Proaporphines

Alternative Parents

Substituents

Proaporphine
Benzylisoquinoline
Tetrahydroisoquinoline
Indane
Phenoxy compound
Anisole
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Azacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen 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	5.14	ALOGPS
logP	5.48	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	7.67	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.31 m³·mol⁻¹	ChemAxon
Polarizability	68.68 Å³	ChemAxon
Number of Rings	7	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

193238

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one (NP0321522)

MOL for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

3D MOL for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

3D SDF for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

3D-SDF for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

PDB for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

3D PDB for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

SMILES for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

INCHI for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

Structure for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)

3D Structure for NP0321522 (3-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0⁴,¹²]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one)