NP-MRD: Showing NP-Card for n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid (NP0294529)

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Record Information

Version

2.0

Created at

2022-09-10 03:07:02 UTC

Updated at

2022-09-10 03:07:03 UTC

NP-MRD ID

NP0294529

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid

Description

N-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid is found in Peripentadenia mearsii. N-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514162D          

 27 28  0  0  0  0            999 V2000
   -7.7574   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0429   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -3.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -4.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -4.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -4.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -3.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3985    0.0000 O   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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 61 62  0  0  0  0  0  0  0  0999 V2000
    8.5208   -0.4649   -1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049   -1.5826   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290   -1.0485    0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.5544    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679    0.0068    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    0.4597    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    0.3304   -0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    1.0381    1.7440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    1.4833    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.3916    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    1.0138    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    0.0947   -0.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.4271   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656   -0.1630   -2.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666    0.8522   -2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    0.7564   -0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4041    0.0091    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810    0.6654    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6331    1.7889   -0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.2311    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718   -0.9454    1.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -1.9007    1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769   -1.2880    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5367   -0.4573    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3382    0.7291    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812    1.0779    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498    2.2819   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213   -0.5598   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    0.5001   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -0.5517   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -1.9983   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -2.3896   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3427   -0.2953    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6116   -1.9147    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -1.3938   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692    0.2167   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    0.8783    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863   -0.7364    2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.1303    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    2.2975    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    2.0003    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.0846   -0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -0.3175    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    1.4305    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.8765   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.1228   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.5509   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.2055   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -1.0554   -2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    1.8510   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    0.6644   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    1.8049   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    0.1868    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3145   -1.0433   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -1.4805    2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433   -2.5520    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510   -2.6611    2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101   -2.2292    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5166   -0.7613    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1477    1.4078    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    2.8691   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  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  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 16 12  1  0
 26 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  1
 17 53  1  0
 17 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
M  END


  Mrv1533004231514162D          

 27 28  0  0  0  0            999 V2000
   -7.7574   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0429   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3285   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6140   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850   -3.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706   -4.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272   -3.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -4.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805   -5.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -4.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1410   -3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -3.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3985    0.0000 O   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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)NCCCN1CCCC1CC(=O)C1=C(C)C=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,9,11,18,25H,3-5,7-8,10,12-16H2,1-2H3,(H,23,27)

> <INCHI_KEY>
LZFMYZNYVOKFEE-UHFFFAOYSA-N

> <FORMULA>
C22H34N2O3

> <MOLECULAR_WEIGHT>
374.525

> <EXACT_MASS>
374.256942963

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.137873857591735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.8160927546908003

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.767159704789648

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.341664038377646

> <JCHEM_PKA_STRONGEST_BASIC>
8.186454807923553

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
109.5114

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -14.480  -8.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.147  -7.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.813  -8.038   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.479  -7.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.146  -8.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.812  -7.268   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.812  -5.728   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -6.478  -8.038   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.145  -7.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.811  -8.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.477  -7.268   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.144  -8.038   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.983  -9.569   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.524  -9.889   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.294  -8.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.263  -7.411   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.583  -5.905   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.048  -5.429   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.192  -6.459   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.368  -3.923   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.224  -2.892   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.241  -3.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.544  -1.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.009  -0.910   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.153  -1.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.833  -3.447   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.977  -4.477   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
N-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidate	Generator

Chemical Formula

C₂₂H₃₄N₂O₃

Average Mass

374.5250 Da

Monoisotopic Mass

374.25694 Da

IUPAC Name

N-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanamide

Traditional Name

N-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanamide

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)NCCCN1CCCC1CC(=O)C1=C(C)C=CC=C1O

InChI Identifier

InChI=1S/C22H34N2O3/c1-3-4-5-12-21(27)23-13-8-15-24-14-7-10-18(24)16-20(26)22-17(2)9-6-11-19(22)25/h6,9,11,18,25H,3-5,7-8,10,12-16H2,1-2H3,(H,23,27)

InChI Key

LZFMYZNYVOKFEE-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
Peripentadenia mearsii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Alkaloid or derivatives
Benzoyl
M-cresol
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Toluene
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Beta-aminoketone
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Fatty amide
N-acyl-amine
Vinylogous acid
Pyrrolidine
Carboxamide group
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.32	ALOGPS
logP	3.82	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	109.51 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	2	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

159059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid (NP0294529)

MOL for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

3D MOL for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

3D SDF for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

3D-SDF for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

PDB for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

3D PDB for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

SMILES for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

INCHI for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

Structure for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)

3D Structure for NP0294529 (n-(3-{2-[2-(2-hydroxy-6-methylphenyl)-2-oxoethyl]pyrrolidin-1-yl}propyl)hexanimidic acid)