NP-MRD: Showing NP-Card for 3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine (NP0143453)

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Record Information

Version

2.0

Created at

2022-09-01 22:12:33 UTC

Updated at

2022-09-01 22:12:33 UTC

NP-MRD ID

NP0143453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine

Description

3-(12-{3-[8-(Pyridin-3-yl)octyl]-hexahydro-1H-cyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-(12-{3-[8-(Pyridin-3-yl)octyl]-hexahydro-1H-cyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502102D          

 40 43  0  0  0  0            999 V2000
    9.2000    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    8.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3434    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4868    6.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2405    7.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7925    6.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9485    7.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1046    8.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9251    8.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2606    8.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0811    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4167    9.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2371    9.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   10.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3932   10.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8781   10.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5425    9.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7221    9.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3800    5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605    5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    5.9365    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  1 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 36 40  1  0  0  0  0
M  END

     RDKit          3D

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 39 96  1  6
M  END


  Mrv1533004241502102D          

 40 43  0  0  0  0            999 V2000
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    4.1987    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    8.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    7.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3434    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    6.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7723    7.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4868    6.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2405    7.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7925    6.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    6.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9485    7.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7690    7.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1046    8.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9251    8.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2606    8.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0811    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4167    9.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2371    9.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   10.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3932   10.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8781   10.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5425    9.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7221    9.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3800    5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4662    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7126    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605    5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    5.9365    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  1 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 40  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(CCCCCCC1=CC=CN=C1)CCCCCN1OC(CCCCCCCCC2=CC=CN=C2)C2CCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C36H57N3O/c1(3-5-9-13-20-32-22-18-27-37-30-32)2-4-8-12-16-29-39-35-25-17-24-34(35)36(40-39)26-15-11-7-6-10-14-21-33-23-19-28-38-31-33/h18-19,22-23,27-28,30-31,34-36H,1-17,20-21,24-26,29H2

> <INCHI_KEY>
GANNNSHITAYEIE-UHFFFAOYSA-N

> <FORMULA>
C36H57N3O

> <MOLECULAR_WEIGHT>
547.872

> <EXACT_MASS>
547.450163467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6742177654065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydro-1H-cyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine

> <ALOGPS_LOGP>
8.89

> <JCHEM_LOGP>
9.854722530666667

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.220208967696525

> <JCHEM_POLAR_SURFACE_AREA>
38.25

> <JCHEM_REFRACTIVITY>
167.70229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine

> <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      17.173  12.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.840  13.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.506  12.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.172  13.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.839  12.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.505  13.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.171  12.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.838  13.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.504  12.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.170  13.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.170  14.923   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.504  15.693   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.838  14.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.507  13.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.841  12.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.174  13.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.508  12.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.842  13.383   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      25.175  12.613   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      26.582  13.239   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.613  12.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.144  12.256   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.771  13.663   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      31.302  13.824   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.929  15.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.460  15.392   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.086  16.799   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.618  16.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.244  18.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.776  18.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      38.402  19.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.934  20.095   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.839  18.849   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      40.213  17.442   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      38.681  17.281   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.843  10.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.004   9.230   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.597   8.603   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.566   9.748   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.336  11.082   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    1   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   21   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   19   36                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₇N₃O

Average Mass

547.8720 Da

Monoisotopic Mass

547.45016 Da

IUPAC Name

3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydro-1H-cyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine

Traditional Name

3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine

CAS Registry Number

Not Available

SMILES

C(CCCCCCC1=CC=CN=C1)CCCCCN1OC(CCCCCCCCC2=CC=CN=C2)C2CCCC12

InChI Identifier

InChI=1S/C36H57N3O/c1(3-5-9-13-20-32-22-18-27-37-30-32)2-4-8-12-16-29-39-35-25-17-24-34(35)36(40-39)26-15-11-7-6-10-14-21-33-23-19-28-38-31-33/h18-19,22-23,27-28,30-31,34-36H,1-17,20-21,24-26,29H2

InChI Key

GANNNSHITAYEIE-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 pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Isoxazolidine
Oxacycle
Azacycle
N-organohydroxylamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	8.89	ALOGPS
logP	9.85	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	6.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.25 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	167.7 m³·mol⁻¹	ChemAxon
Polarizability	70.67 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine (NP0143453)

MOL for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

3D MOL for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

3D SDF for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

3D-SDF for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

PDB for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

3D PDB for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

SMILES for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

INCHI for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

Structure for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)

3D Structure for NP0143453 (3-(12-{3-[8-(pyridin-3-yl)octyl]-hexahydrocyclopenta[c][1,2]oxazol-1-yl}dodecyl)pyridine)