Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:32:15 UTC

Update Date

2021-09-26 23:13:57 UTC

HMDB ID

HMDB0257525

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine

Description

2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine, also known as 2-[4-(1,3-benzodioxol-5-yl)-2-(1,1-dimethylethyl)-1H-imidazol-5-yl]-6-methyl-pyridin or SB-505124, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on 2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-(benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1h-imidazol-5-yl)-6-methylpyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112120322D          

 25 28  0  0  0  0            999 V2000
    1.9876   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    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
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    1.3271    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 C   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
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    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    0.8555    0.0000 O   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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
M  END

HMDB0257525
     RDKit          3D
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.2723    5.0580    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    3.9113   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    4.1779   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    3.1000   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.8492   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.6176   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.2954   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.0888   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.3988    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -2.2282    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.7405   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -2.3940    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -3.6262   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.8162    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.8227   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.8893   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.7263   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -1.8591   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -1.1304   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.2863    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.1774    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    0.2809    1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0825    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -1.0838   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    2.6845    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    6.0258    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    5.0218    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    4.9493    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    5.1549   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    3.2503   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.9972   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.5647   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -2.6004   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -0.8455   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -1.5781   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -3.3765    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.4170    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.5963    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -4.0373    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -4.2284   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -3.4490   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -2.3094   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -2.5241   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.4831    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.8877    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -0.1620    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  2  0
 25  2  1  0
 15  7  2  0
 21 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
M  END

  Mrv1652309112120322D          

 25 28  0  0  0  0            999 V2000
    1.9876   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    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
    3.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -0.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    1.3271    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 C   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
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    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    0.8555    0.0000 O   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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  9 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
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257525

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C1=C(N=C(N1)C(C)(C)C)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)

> <INCHI_KEY>
WGZOTBUYUFBEPZ-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O2

> <MOLECULAR_WEIGHT>
335.407

> <EXACT_MASS>
335.163376928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.638303392134056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.300460659666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88718075931978

> <JCHEM_PKA_STRONGEST_BASIC>
5.2163959497397965

> <JCHEM_POLAR_SURFACE_AREA>
60.03

> <JCHEM_REFRACTIVITY>
94.7633

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-3H-imidazol-4-yl]-6-methylpyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257525
     RDKit          3D
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.2723    5.0580    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    3.9113   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    4.1779   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    3.1000   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.8492   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.6176   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.2954   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.0888   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.3988    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -2.2282    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.7405   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -2.3940    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -3.6262   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.8162    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.8227   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.8893   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.7263   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -1.8591   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -1.1304   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.2863    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.1774    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    0.2809    1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0825    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -1.0838   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    2.6845    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    6.0258    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    5.0218    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    4.9493    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    5.1549   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    3.2503   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.9972   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.5647   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -2.6004   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -0.8455   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -1.5781   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -3.3765    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.4170    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.5963    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -4.0373    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -4.2284   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -3.4490   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -2.3094   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -2.5241   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.4831    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.8877    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -0.1620    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  2  0
 25  2  1  0
 15  7  2  0
 21 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.710  -5.302   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.390  -3.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.925  -3.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.605  -1.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.750  -0.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.214  -1.259   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.534  -2.766   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.359  -0.229   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.605   1.929   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.865  -0.549   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.167   0.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.698   1.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.328  -0.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.006   2.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    9   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0257525
HETATM    1  C1  UNL     1      -0.272   5.058   0.827  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.040   3.911  -0.070  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.851   4.178  -1.157  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.129   3.100  -1.987  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.609   1.849  -1.711  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.199   1.618  -0.614  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.755   0.295  -0.312  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.042  -0.089  -0.221  1.00  0.00           N  
HETATM    9  C8  UNL     1      -2.131  -1.399   0.084  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.341  -2.228   0.278  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.524  -1.740  -0.511  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.718  -2.394   1.727  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.009  -3.626  -0.257  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.847  -1.816   0.179  1.00  0.00           N  
HETATM   15  C13 UNL     1       0.004  -0.823  -0.053  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.464  -0.889  -0.042  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.090  -1.726  -0.951  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.456  -1.859  -1.028  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.227  -1.130  -0.168  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.643  -0.286   0.752  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.266  -0.177   0.803  1.00  0.00           C  
HETATM   22  O1  UNL     1       4.714   0.281   1.448  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.915   0.083   0.723  1.00  0.00           C  
HETATM   24  O2  UNL     1       5.623  -1.084  -0.042  1.00  0.00           O  
HETATM   25  N3  UNL     1      -0.450   2.684   0.172  1.00  0.00           N  
HETATM   26  H1  UNL     1      -0.080   6.026   0.349  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.391   5.022   0.983  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.208   4.949   1.819  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.257   5.155  -1.371  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.769   3.250  -2.867  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.818   0.997  -2.349  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.844   0.565  -0.373  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.255  -2.600  -0.541  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.999  -0.846  -0.112  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.204  -1.578  -1.554  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.244  -3.376   1.879  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.815  -2.417   2.380  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.409  -1.596   2.071  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.244  -4.037   0.431  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.922  -4.228  -0.342  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.540  -3.449  -1.255  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.487  -2.309  -1.638  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.948  -2.524  -1.747  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.812   0.483   1.525  1.00  0.00           H  
HETATM   45  H20 UNL     1       6.138   0.888   0.015  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.769  -0.162   1.373  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6   31
CONECT    6    7   25   25
CONECT    7    8   15   15
CONECT    8    9   32
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   11   33   34   35
CONECT   12   36   37   38
CONECT   13   39   40   41
CONECT   14   15
CONECT   15   16
CONECT   16   17   17   21
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   24
CONECT   20   21   21   22
CONECT   21   44
CONECT   22   23
CONECT   23   24   45   46
END

HMDB0257525
     RDKit          3D
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine
 46 49  0  0  0  0  0  0  0  0999 V2000
   -0.2723    5.0580    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0403    3.9113   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    4.1779   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    3.1000   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.8492   -1.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    1.6176   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551    0.2954   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419   -0.0888   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -1.3988    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -2.2282    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -1.7405   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185   -2.3940    1.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -3.6262   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -1.8162    0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -0.8227   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.8893   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -1.7263   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -1.8591   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -1.1304   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.2863    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661   -0.1774    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    0.2809    1.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.0825    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -1.0838   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    2.6845    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    6.0258    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    5.0218    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    4.9493    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    5.1549   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    3.2503   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177    0.9972   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.5647   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552   -2.6004   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -0.8455   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -1.5781   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -3.3765    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -2.4170    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.5963    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -4.0373    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222   -4.2284   -0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -3.4490   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -2.3094   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -2.5241   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    0.4831    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    0.8877    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -0.1620    1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  6 25  2  0
 25  2  1  0
 15  7  2  0
 21 16  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[4-(1,3-Benzodioxol-5-yl)-2-(1,1-dimethylethyl)-1H-imidazol-5-yl]-6-methyl-pyridin	ChEBI
SB-505124	ChEBI
SB505124	ChEBI
2-(5-Benzo(1,3)dioxol-5-yl-2-tert-butyl-3H-imidazol-4-yl)-6-methylpyridine hydrochloride	HMDB

Chemical Formula

C₂₀H₂₁N₃O₂

Average Molecular Weight

335.407

Monoisotopic Molecular Weight

335.163376928

IUPAC Name

2-[4-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl]-6-methylpyridine

Traditional Name

2-[5-(2H-1,3-benzodioxol-5-yl)-2-tert-butyl-3H-imidazol-4-yl]-6-methylpyridine

CAS Registry Number

Not Available

SMILES

CC1=CC=CC(=N1)C1=C(N=C(N1)C(C)(C)C)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)

InChI Key

WGZOTBUYUFBEPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
2,4,5-trisubstituted-imidazole
Trisubstituted imidazole
Methylpyridine
Benzenoid
Pyridine
Heteroaromatic compound
Imidazole
Azole
Oxacycle
Azacycle
Acetal
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.77	ALOGPS
logP	4.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	5.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.76 m³·mol⁻¹	ChemAxon
Polarizability	37.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.151	30932474
DeepCCS	[M-H]-	183.793	30932474
DeepCCS	[M-2H]-	217.935	30932474
DeepCCS	[M+Na]+	193.163	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	175.7	32859911
AllCCS	[M+NH4]+	182.3	32859911
AllCCS	[M+Na]+	183.2	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	186.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine	CC1=CC=CC(=N1)C1=C(N=C(N1)C(C)(C)C)C1=CC2=C(OCO2)C=C1	3474.6	Standard polar	33892256
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine	CC1=CC=CC(=N1)C1=C(N=C(N1)C(C)(C)C)C1=CC2=C(OCO2)C=C1	2794.4	Standard non polar	33892256
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine	CC1=CC=CC(=N1)C1=C(N=C(N1)C(C)(C)C)C1=CC2=C(OCO2)C=C1	2758.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine,1TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4OCOC4=C3)N=C(C(C)(C)C)N2[Si](C)(C)C)=N1	2843.7	Semi standard non polar	33892256
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine,1TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4OCOC4=C3)N=C(C(C)(C)C)N2[Si](C)(C)C)=N1	2750.8	Standard non polar	33892256
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine,1TMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4OCOC4=C3)N=C(C(C)(C)C)N2[Si](C)(C)C)=N1	3727.5	Standard polar	33892256
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine,1TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4OCOC4=C3)N=C(C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=N1	2997.1	Semi standard non polar	33892256
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine,1TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4OCOC4=C3)N=C(C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=N1	2979.9	Standard non polar	33892256
2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine,1TBDMS,isomer #1	CC1=CC=CC(C2=C(C3=CC=C4OCOC4=C3)N=C(C(C)(C)C)N2[Si](C)(C)C(C)(C)C)=N1	3758.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zmi-5269000000-eb06a0273d79044c7c6a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8034640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9858940

PDB ID

Not Available

ChEBI ID

100922

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine (HMDB0257525)

MOL for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

3D MOL for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

3D SDF for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

3D-SDF for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

PDB for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

3D PDB for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

SMILES for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

INCHI for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

Structure for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

3D Structure for HMDB0257525 (2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra