NP-MRD: Showing NP-Card for 8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one (NP0254669)

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Record Information

Version

2.0

Created at

2022-09-07 18:54:22 UTC

Updated at

2022-09-07 18:54:22 UTC

NP-MRD ID

NP0254669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one

Description

8-Benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-3H,7H-imidazo[1,2-a]pyrazin-3-one belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. 8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one is found in Heterocarpus laevigatus. 8-Benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-3H,7H-imidazo[1,2-a]pyrazin-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500002D          

 32 36  0  0  0  0            999 V2000
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
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 12 24  1  0  0  0  0
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 29 30  2  0  0  0  0
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  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
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   -0.8728    1.3915   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    1.4306   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.2408   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211    1.7319   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    2.5201   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4618    3.8528   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5941    4.6696   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0762    3.5788   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6450    0.5615    0.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.0138    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -0.9440    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -1.5502    2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -2.5866    1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -2.3315    1.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -3.2997    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -4.6005    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -4.8813    1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067   -3.9003    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.3309    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -0.8189   -0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3504   -1.2676   -1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.4042   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -0.6544    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843    0.2025    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    1.3059    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    2.1566    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8213    1.5502   -1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.7052   -1.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.1042   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6650   -2.0004    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.3163    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -3.0607    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740   -5.3434    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -5.9093    1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -4.1959    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.0374    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.2645   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -2.3244   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.5146    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978    0.0014    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125    2.9671    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    2.4302   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    0.9494   -2.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    0.5138   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 26  2  0
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 32  2  1  0
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 29 27  1  0
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  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 30 52  1  0
 29 51  1  0
M  END


  Mrv1533004171500002D          

 32 36  0  0  0  0            999 V2000
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
  7 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(CC2=CN3C(=O)C(=NC3=C(CC3=CC=CC=C3)N2)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O3/c30-21-10-6-18(7-11-21)14-20-16-29-25(23(27-20)15-17-4-2-1-3-5-17)28-24(26(29)32)19-8-12-22(31)13-9-19/h1-13,16,27,30-31H,14-15H2

> <INCHI_KEY>
IVARZLKZKCBORL-UHFFFAOYSA-N

> <FORMULA>
C26H21N3O3

> <MOLECULAR_WEIGHT>
423.472

> <EXACT_MASS>
423.158291548

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.364257783252484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-3H,7H-imidazo[1,2-a]pyrazin-3-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.781762905000001

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.571953942678663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.684019371261186

> <JCHEM_PKA_STRONGEST_BASIC>
0.5016301912386202

> <JCHEM_POLAR_SURFACE_AREA>
85.16

> <JCHEM_REFRACTIVITY>
134.1909

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      10.533   4.383   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.197   2.073   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.744   0.132   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.023   4.177   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   23                                                  
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   15    7                                                       
CONECT   24   12   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31    5   32                                                       
CONECT   32   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₁N₃O₃

Average Mass

423.4720 Da

Monoisotopic Mass

423.15829 Da

IUPAC Name

8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-3H,7H-imidazo[1,2-a]pyrazin-3-one

Traditional Name

8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7H-imidazo[1,2-a]pyrazin-3-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CC2=CN3C(=O)C(=NC3=C(CC3=CC=CC=C3)N2)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C26H21N3O3/c30-21-10-6-18(7-11-21)14-20-16-29-25(23(27-20)15-17-4-2-1-3-5-17)28-24(26(29)32)19-8-12-22(31)13-9-19/h1-13,16,27,30-31H,14-15H2

InChI Key

IVARZLKZKCBORL-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
Heterocarpus laevigatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

5-phenylimidazole
4-phenylimidazole
Imidazopyrazine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
N-substituted imidazole
Benzenoid
Pyrazine
Heteroaromatic compound
Lactam
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.17	ALOGPS
logP	4.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	0.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.19 m³·mol⁻¹	ChemAxon
Polarizability	45.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

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 8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one (NP0254669)

MOL for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

3D MOL for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

3D SDF for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

3D-SDF for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

PDB for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

3D PDB for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

SMILES for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

INCHI for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

Structure for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)

3D Structure for NP0254669 (8-benzyl-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7h-imidazo[1,2-a]pyrazin-3-one)