NP-MRD: Showing NP-Card for n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid (NP0223352)

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Record Information

Version

2.0

Created at

2022-09-06 01:25:19 UTC

Updated at

2022-09-06 01:25:19 UTC

NP-MRD ID

NP0223352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid

Description

1-[(2S,5R,10S)-2,10-Dimethyl-7-isopropylspiro[4.5]Deca-6-ene-2-yl]-3-phenethylurea belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid is found in Amorphinopsis foetida. Based on a literature review very few articles have been published on 1-[(2S,5R,10S)-2,10-Dimethyl-7-isopropylspiro[4.5]Deca-6-ene-2-yl]-3-phenethylurea.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203252D          

 27 29  0  0  1  0            999 V2000
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    2.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    3.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  9 23  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   -6.2552    0.3684    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    0.8871    2.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.2649    3.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    0.6331    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -0.0605    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.2510   -0.0865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9586   -1.3650    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469   -1.0789   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    0.3745   -1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2431    0.6116   -2.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    0.9997   -0.9185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    0.4859   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -0.1911   -2.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    0.6431   -1.1335 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.1217   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5473   -0.7653   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096   -0.0455    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    0.5835    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492    1.2544    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    1.3083    2.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871    0.6887    2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.0236    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    0.9202   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -0.6543   -1.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4773   -2.0167   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063    0.2860   -1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864    1.2082   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8198    0.3181    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097    1.0402    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1829   -0.6407    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    1.9809    2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.7896    3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2568    0.2805    4.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988   -0.8093    3.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408   -0.4834    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -1.4155    1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -2.3275   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.7204   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -1.3503   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.3205   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    1.1964   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    1.2744   -3.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.7674   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802   -1.1999   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5101   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.9148   -2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -1.6468   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -1.1569   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.5229   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6205    1.7392    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    1.8199    3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    0.7033    3.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.4619    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    1.7308   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    1.2600    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -0.8389   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -2.8434   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5861   -2.0243   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -2.2223    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    0.9119   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -0.3030   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951    1.4361   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    2.2313   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 23  1  0
  9 11  1  1
 11 12  1  0
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 14 15  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  6 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27  4  1  0
 23  6  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
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 10 42  1  0
 23 54  1  0
 23 55  1  0
 11 43  1  0
 13 44  1  0
 15 45  1  0
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 16 47  1  0
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 19 50  1  0
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 21 52  1  0
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 24 56  1  6
 25 57  1  0
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 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
M  END


  Mrv1652309062203252D          

 27 29  0  0  1  0            999 V2000
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    2.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077    2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    3.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4815    3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  9 23  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C[C@@]2(CC[C@@](C)(C2)NC(O)=NCCC2=CC=CC=C2)[C@@H](C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N2O/c1-18(2)21-11-10-19(3)24(16-21)14-13-23(4,17-24)26-22(27)25-15-12-20-8-6-5-7-9-20/h5-9,16,18-19H,10-15,17H2,1-4H3,(H2,25,26,27)/t19-,23-,24+/m0/s1

> <INCHI_KEY>
IRQHDWSBLUHZPI-WDJPJFJCSA-N

> <FORMULA>
C24H36N2O

> <MOLECULAR_WEIGHT>
368.565

> <EXACT_MASS>
368.282763787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
43.99718858424726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S,5R,10S)-2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-6-en-2-yl]-N'-(2-phenylethyl)carbamimidic acid

> <JCHEM_LOGP>
4.374801663132653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.314226526827559

> <JCHEM_PKA_STRONGEST_BASIC>
15.00000000088489

> <JCHEM_POLAR_SURFACE_AREA>
44.62

> <JCHEM_REFRACTIVITY>
113.99799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,5R,10S)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-N'-(2-phenylethyl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.320   3.046   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.785   3.522   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.929   2.492   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.105   5.029   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.570   5.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.714   4.474   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.179   4.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.323   3.919   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.788   4.395   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.108   5.902   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.964   6.932   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.499   6.456   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23   24                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    9    6                                                       
CONECT   24    6   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    4                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆N₂O

Average Mass

368.5650 Da

Monoisotopic Mass

368.28276 Da

IUPAC Name

N-[(2S,5R,10S)-2,10-dimethyl-7-(propan-2-yl)spiro[4.5]dec-6-en-2-yl]-N'-(2-phenylethyl)carbamimidic acid

Traditional Name

N-[(2S,5R,10S)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-N'-(2-phenylethyl)carbamimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C[C@@]2(CC[C@@](C)(C2)NC(O)=NCCC2=CC=CC=C2)[C@@H](C)CC1

InChI Identifier

InChI=1S/C24H36N2O/c1-18(2)21-11-10-19(3)24(16-21)14-13-23(4,17-24)26-22(27)25-15-12-20-8-6-5-7-9-20/h5-9,16,18-19H,10-15,17H2,1-4H3,(H2,25,26,27)/t19-,23-,24+/m0/s1

InChI Key

IRQHDWSBLUHZPI-WDJPJFJCSA-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
Amorphinopsis foetida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Aromatic monoterpenoid
Benzenoid
Monocyclic benzene moiety
Urea
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.37	ChemAxon
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.62 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114 m³·mol⁻¹	ChemAxon
Polarizability	44 Å³	ChemAxon
Number of Rings	3	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

101412593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid (NP0223352)

MOL for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

3D MOL for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

3D SDF for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

3D-SDF for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

PDB for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

3D PDB for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

SMILES for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

INCHI for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

Structure for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)

3D Structure for NP0223352 (n-[(2s,5r,10s)-7-isopropyl-2,10-dimethylspiro[4.5]dec-6-en-2-yl]-n'-(2-phenylethyl)carbamimidic acid)