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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:32:22 UTC

Update Date

2021-09-26 23:13:57 UTC

HMDB ID

HMDB0257527

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine

Description

N-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-7-yl]methyl}piperidin-4-amine belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively. Based on a literature review very few articles have been published on N-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-7-yl]methyl}piperidin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine 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
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   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   -1.5229    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   -2.7604    0.0000 N   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
    2.7845   -3.9979    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
    2.0701   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.7541    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0257527
     RDKit          3D
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -1.1524   -2.2072    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.9856    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.0518    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    0.2261    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -0.6458    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.7445    1.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.1994    1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199   -1.4582    1.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -0.4486    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    0.6296    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    1.3375   -0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.8806   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.9927   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    3.3325   -1.9641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.5990   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.4692   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.7198   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    1.2180   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.5823   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.8679   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.4352   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -1.1789    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.7646    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    0.5537    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    1.0828   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -2.9618    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.9518   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -2.6266   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.7514    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.3960    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910    0.7763   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    1.3172    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    3.5768   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    2.8546   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.2989   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.8554    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    1.2469   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    1.0093   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.8319   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.4614   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -0.8961   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -2.5189   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -0.5822    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.5484    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.5777    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.6810    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.3459    1.3438 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  2  0
 25  3  1  0
  9  5  1  0
 25 12  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END


  Mrv1652309112120322D          

 25 28  0  0  0  0            999 V2000
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   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   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   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   -1.5229    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   -2.7604    0.0000 N   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
    2.7845   -3.9979    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
    2.0701   -5.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.7541    0.0000 N   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  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
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257527

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=NC2=C1C(CNC1CCNCC1)=CN=C2)C1=NON=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N8O/c1-2-24-14-10(8-20-11-3-5-18-6-4-11)7-19-9-12(14)21-16(24)13-15(17)23-25-22-13/h7,9,11,18,20H,2-6,8H2,1H3,(H2,17,23)

> <INCHI_KEY>
MBCJUIJWPYUEBX-UHFFFAOYSA-N

> <FORMULA>
C16H22N8O

> <MOLECULAR_WEIGHT>
342.407

> <EXACT_MASS>
342.19165736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14792273522833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-7-yl]methyl}piperidin-4-amine

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.41057995833333294

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.542163436355274

> <JCHEM_PKA_STRONGEST_BASIC>
10.001822336679925

> <JCHEM_POLAR_SURFACE_AREA>
119.71

> <JCHEM_REFRACTIVITY>
105.97540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]methyl}piperidin-4-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257527
     RDKit          3D
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -1.1524   -2.2072    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.9856    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.0518    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    0.2261    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -0.6458    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.7445    1.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.1994    1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199   -1.4582    1.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -0.4486    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    0.6296    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    1.3375   -0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.8806   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.9927   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    3.3325   -1.9641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.5990   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.4692   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.7198   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    1.2180   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.5823   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.8679   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.4352   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -1.1789    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.7646    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    0.5537    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    1.0828   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -2.9618    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.9518   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -2.6266   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.7514    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.3960    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910    0.7763   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    1.3172    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    3.5768   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    2.8546   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.2989   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.8554    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    1.2469   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    1.0093   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.8319   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.4614   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -0.8961   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -2.5189   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -0.5822    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.5484    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.5777    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.6810    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.3459    1.3438 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  2  0
 25  3  1  0
  9  5  1  0
 25 12  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  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      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.864  -5.153   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.864  -9.773   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.618  -2.549   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -5.083  -2.073   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -5.083  -0.533   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -3.618  -0.057   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.142   1.408   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19                                                       
CONECT   19   18    3   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0257527
HETATM    1  C1  UNL     1      -1.152  -2.207   0.015  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.328  -0.986   0.931  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.069   0.052   0.297  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.401   0.226   0.268  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.397  -0.646   0.903  1.00  0.00           C  
HETATM    6  N2  UNL     1      -4.193  -1.745   1.615  1.00  0.00           N  
HETATM    7  O1  UNL     1      -5.347  -2.199   1.985  1.00  0.00           O  
HETATM    8  N3  UNL     1      -6.320  -1.458   1.555  1.00  0.00           N  
HETATM    9  C5  UNL     1      -5.784  -0.449   0.857  1.00  0.00           C  
HETATM   10  N4  UNL     1      -6.417   0.630   0.185  1.00  0.00           N  
HETATM   11  N5  UNL     1      -3.690   1.337  -0.449  1.00  0.00           N  
HETATM   12  C6  UNL     1      -2.575   1.881  -0.882  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.290   2.993  -1.648  1.00  0.00           C  
HETATM   14  N6  UNL     1      -1.023   3.333  -1.964  1.00  0.00           N  
HETATM   15  C8  UNL     1       0.008   2.599  -1.543  1.00  0.00           C  
HETATM   16  C9  UNL     1      -0.253   1.469  -0.767  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.907   0.720  -0.280  1.00  0.00           C  
HETATM   18  N7  UNL     1       2.170   1.218  -0.775  1.00  0.00           N  
HETATM   19  C11 UNL     1       3.337   0.582  -0.335  1.00  0.00           C  
HETATM   20  C12 UNL     1       3.287  -0.868  -0.813  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.664  -1.435  -0.819  1.00  0.00           C  
HETATM   22  N8  UNL     1       5.298  -1.179   0.447  1.00  0.00           N  
HETATM   23  C14 UNL     1       4.367  -0.765   1.453  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.676   0.554   1.089  1.00  0.00           C  
HETATM   25  C16 UNL     1      -1.532   1.083  -0.421  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.561  -2.962   0.539  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.824  -1.952  -0.990  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.191  -2.627  -0.117  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.442  -0.751   1.494  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.994  -1.396   1.729  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.391   0.776  -0.830  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.943   1.317   0.764  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.148   3.577  -1.979  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.021   2.855  -1.779  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.857  -0.299  -0.662  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.954   0.855   0.812  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.176   1.247  -1.844  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.186   1.009  -0.911  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.933  -0.832  -1.878  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.542  -1.461  -0.250  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.250  -0.896  -1.596  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.640  -2.519  -1.056  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.132  -0.582   0.410  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.620  -1.548   1.703  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.931  -0.578   2.389  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.869   0.681   1.808  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.443   1.346   1.344  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   25
CONECT    4    5   11   11
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8
CONECT    8    9    9
CONECT    9   10
CONECT   10   31   32
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14   33
CONECT   14   15   15
CONECT   15   16   34
CONECT   16   17   25   25
CONECT   17   18   35   36
CONECT   18   19   37
CONECT   19   20   24   38
CONECT   20   21   39   40
CONECT   21   22   41   42
CONECT   22   23   43
CONECT   23   24   44   45
CONECT   24   46   47
END

HMDB0257527
     RDKit          3D
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl...
 47 50  0  0  0  0  0  0  0  0999 V2000
   -1.1524   -2.2072    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.9856    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    0.0518    0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    0.2261    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973   -0.6458    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929   -1.7445    1.6152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -2.1994    1.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3199   -1.4582    1.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836   -0.4486    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    0.6296    0.1848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    1.3375   -0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    1.8806   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    2.9927   -1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    3.3325   -1.9641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    2.5990   -1.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    1.4692   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.7198   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    1.2180   -0.7752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.5823   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -0.8679   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.4352   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981   -1.1789    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -0.7646    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    0.5537    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    1.0828   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -2.9618    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241   -1.9518   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -2.6266   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.7514    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -1.3960    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3910    0.7763   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9435    1.3172    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    3.5768   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    2.8546   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.2989   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.8554    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    1.2469   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    1.0093   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -0.8319   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.4614   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -0.8961   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -2.5189   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -0.5822    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -1.5484    1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314   -0.5777    2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694    0.6810    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    1.3459    1.3438 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 25  2  0
 25  3  1  0
  9  5  1  0
 25 12  1  0
 24 19  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
 10 31  1  0
 10 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂N₈O

Average Molecular Weight

342.407

Monoisotopic Molecular Weight

342.19165736

IUPAC Name

N-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-7-yl]methyl}piperidin-4-amine

Traditional Name

N-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-7-yl]methyl}piperidin-4-amine

CAS Registry Number

Not Available

SMILES

CCN1C(=NC2=C1C(CNC1CCNCC1)=CN=C2)C1=NON=C1N

InChI Identifier

InChI=1S/C16H22N8O/c1-2-24-14-10(8-20-11-3-5-18-6-4-11)7-19-9-12(14)21-16(24)13-15(17)23-25-22-13/h7,9,11,18,20H,2-6,8H2,1H3,(H2,17,23)

InChI Key

MBCJUIJWPYUEBX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Imidazo-[4,5-c]pyridines

Direct Parent

Imidazo-[4,5-c]pyridines

Alternative Parents

Substituents

Imidazo-[4,5-c]pyridine
4-aminopiperidine
Aralkylamine
N-substituted imidazole
Piperidine
Pyridine
Imidolactam
Azole
Furazan
Imidazole
Oxadiazole
Heteroaromatic compound
Secondary aliphatic amine
Secondary amine
Oxacycle
Azacycle
Hydrocarbon derivative
Amine
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
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)

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	0.51	ALOGPS
logP	-0.41	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.98 m³·mol⁻¹	ChemAxon
Polarizability	36.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	176.632	30932474
DeepCCS	[M-H]-	174.216	30932474
DeepCCS	[M-2H]-	208.362	30932474
DeepCCS	[M+Na]+	184.131	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine	CCN1C(=NC2=C1C(CNC1CCNCC1)=CN=C2)C1=NON=C1N	3235.1	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine	CCN1C(=NC2=C1C(CNC1CCNCC1)=CN=C2)C1=NON=C1N	3133.8	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine	CCN1C(=NC2=C1C(CNC1CCNCC1)=CN=C2)C1=NON=C1N	3305.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3281.5	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3230.0	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	5538.5	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	3249.8	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	3075.8	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	5644.5	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #3	CCN1C(C2=NON=C2N)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	3345.3	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #3	CCN1C(C2=NON=C2N)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	3185.6	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TMS,isomer #3	CCN1C(C2=NON=C2N)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	5520.6	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3218.5	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3334.0	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	4921.5	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	3237.6	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	3148.6	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	5250.4	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	3340.4	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	3256.9	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	5151.4	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #4	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	3305.5	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #4	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	3275.9	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TMS,isomer #4	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	5370.6	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	3245.9	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	3268.5	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C)=C21	4572.0	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #2	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	3310.8	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #2	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	3404.3	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #2	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C)CC3)=C21	4542.0	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	3348.7	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	3324.1	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	4973.3	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,4TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	3354.0	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,4TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	3453.7	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,4TMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C)[Si](C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C)CC3)[Si](C)(C)C)=C21	4374.6	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3450.9	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3450.0	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #1	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	5433.1	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	3410.4	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	3267.9	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #2	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	5602.4	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #3	CCN1C(C2=NON=C2N)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3547.6	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #3	CCN1C(C2=NON=C2N)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3390.2	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,1TBDMS,isomer #3	CCN1C(C2=NON=C2N)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	5579.4	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3557.2	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	3711.9	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCNCC3)=C21	4807.9	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	3550.5	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	3521.0	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #2	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	5137.9	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3687.1	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3668.6	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	5163.8	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #4	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	3665.4	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #4	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	3668.9	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,2TBDMS,isomer #4	CCN1C(C2=NON=C2N)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	5350.1	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	3660.9	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	3818.0	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCNCC3)[Si](C)(C)C(C)(C)C)=C21	4530.8	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #2	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3811.7	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #2	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	3999.6	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #2	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CNC3CCN([Si](C)(C)C(C)(C)C)CC3)=C21	4589.0	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	3831.0	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	3900.2	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,3TBDMS,isomer #3	CCN1C(C2=NON=C2N[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	4998.7	Standard polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,4TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	3985.4	Semi standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,4TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	4160.8	Standard non polar	33892256
N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine,4TBDMS,isomer #1	CCN1C(C2=NON=C2N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=CN=CC(CN(C3CCN([Si](C)(C)C(C)(C)C)CC3)[Si](C)(C)C(C)(C)C)=C21	4492.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4195000000-8fb3adcb277ae4518c6b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine 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

9568621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11393719

PDB ID

Not Available

ChEBI ID

Not Available

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 N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine (HMDB0257527)

MOL for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

3D MOL for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

3D SDF for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

3D-SDF for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

PDB for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

3D PDB for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

SMILES for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

INCHI for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

Structure for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

3D Structure for HMDB0257527 (N-[[2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[5,4-d]pyridin-7-yl]methyl]piperidin-4-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra