NP-MRD: Showing NP-Card for 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene (NP0160243)

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Record Information

Version

2.0

Created at

2022-09-02 18:09:08 UTC

Updated at

2022-09-02 18:09:08 UTC

NP-MRD ID

NP0160243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene

Description

7''-Ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-7'-ene belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene is found in Monanchora unguiculata. 7''-Ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-7'-ene is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514442D          

 26 30  0  0  0  0            999 V2000
    0.4578   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -2.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.9318    0.0000 N   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
   -5.3166    2.0825   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091    2.4478   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    1.2364    0.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0231    1.6662    1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966    0.9781    2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -0.4698    2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -1.1478    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.4792   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1067   -1.6074   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -2.3775   -0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3400   -3.2022   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -2.9969   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -2.0403   -0.7899 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4285   -0.9921   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.1957   -0.3468 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2058    1.2973   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931    2.1790   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    1.4197    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    0.6958    1.5961 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2733    0.0550    2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -0.2786    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    0.6426    0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.1327   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.3044    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -1.4498   -0.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994    0.3475   -0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1156    1.4278   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7809    3.0246   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    1.6006   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    3.1594    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.9709   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8071    0.7454    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    2.7328    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    1.5391    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.6793    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -0.8608    3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -2.2371    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.9579    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -2.2946   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602   -1.2303   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -3.0194    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -2.9074   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -4.2780   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237   -3.9424   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496   -2.5524   -2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -2.5866    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -1.4739   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.6385   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    1.9716   -1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    0.9505   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    2.9724    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    2.6536   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382    2.1396    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    0.6520    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    1.4632    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.5111    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -1.0498    2.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    0.2668    2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    1.5531    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 26  1  0
 26  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  8 24  1  1
 25 10  1  0
 25 13  1  0
 15 21  1  1
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  1
  9 39  1  0
  9 40  1  0
 10 41  1  1
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  1
 14 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
  7 37  1  0
  7 38  1  0
  6 35  1  0
  6 36  1  0
  5 34  1  0
  4 33  1  0
M  END


  Mrv1533004171514442D          

 26 30  0  0  0  0            999 V2000
    0.4578   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -1.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -2.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2146   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6373   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7145   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918   -2.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419   -2.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -1.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.9318    0.0000 N   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 26  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160243

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1OC2(CC3CCC4CC5(CCCC(C)O5)NC(=N2)N34)CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O2/c1-3-18-8-4-5-11-21(26-18)14-17-10-9-16-13-20(12-6-7-15(2)25-20)22-19(23-21)24(16)17/h4,8,15-18H,3,5-7,9-14H2,1-2H3,(H,22,23)

> <INCHI_KEY>
LZFGLWWNBKSJRY-UHFFFAOYSA-N

> <FORMULA>
C21H33N3O2

> <MOLECULAR_WEIGHT>
359.514

> <EXACT_MASS>
359.257277315

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6733688391737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.390895184333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.388603940690592

> <JCHEM_POLAR_SURFACE_AREA>
46.09

> <JCHEM_REFRACTIVITY>
102.23890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene

> <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       0.855  -1.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.386  -0.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.296  -2.233   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.810  -1.952   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.973  -2.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.910  -4.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.668  -5.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.182  -5.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.571  -3.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.151  -1.431   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.565  -0.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.057   0.639   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.597   0.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.057  -0.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.457  -1.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.601  -3.023   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.856  -2.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.256  -2.774   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.400  -4.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.145  -5.198   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.289  -6.731   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.745  -4.556   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      10.345  -3.915   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.623  -3.269   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.209  -3.880   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       8.801  -1.739   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   25                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3                                                       
CONECT   10    5   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22   23                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24    5                                                       
CONECT   26   24   11   14                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₃N₃O₂

Average Mass

359.5140 Da

Monoisotopic Mass

359.25728 Da

IUPAC Name

7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene

Traditional Name

7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene

CAS Registry Number

Not Available

SMILES

CCC1OC2(CC3CCC4CC5(CCCC(C)O5)NC(=N2)N34)CCC=C1

InChI Identifier

InChI=1S/C21H33N3O2/c1-3-18-8-4-5-11-21(26-18)14-17-10-9-16-13-20(12-6-7-15(2)25-20)22-19(23-21)24(16)17/h4,8,15-18H,3,5-7,9-14H2,1-2H3,(H,22,23)

InChI Key

LZFGLWWNBKSJRY-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
Monanchora unguiculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

1,3-diazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Oxane
Pyrrolidine
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.3	ALOGPS
logP	4.39	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	10.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.24 m³·mol⁻¹	ChemAxon
Polarizability	41.67 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

85170505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene (NP0160243)

MOL for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

3D MOL for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

3D SDF for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

3D-SDF for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

PDB for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

3D PDB for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

SMILES for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

INCHI for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

Structure for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)

3D Structure for NP0160243 (7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene)