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

2021-08-29 23:58:41 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242340

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

Description

(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,7s)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 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


  Mrv1652308302102082D          

 28 32  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 22 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END

HMDB0242340
     RDKit          3D
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]...
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.2013    2.0215   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.8842   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    0.4823   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -0.6851    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.9504    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -2.0059    1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.0103    0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.0750    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.6694    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.5405    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -1.2594   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -1.0834    0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -1.7428   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -0.7469   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.1910   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    0.6840   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    1.5539    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    2.0580   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    1.6804   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    0.7884   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.3113   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.5995    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.2929    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812   -1.1186    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763   -0.1159    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    1.1711   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024    0.7633   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -0.6799   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    2.7722   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -2.6206    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.1315    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.2999    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.2209   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.7422    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.9093    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.5404    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.7856   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -2.3407   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.2446    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.5154   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -1.2976   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.2570   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267    2.7503    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0213    2.0948   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    0.4776   -2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.0020    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.6603    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.5458    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.9019   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -2.1492    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.0605    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -0.4185    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3449    1.5436   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673    1.9128    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.3697   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -1.2014   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283   -0.7255   -1.6184 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7  2  1  0
 23 12  1  0
 28 24  1  0
 27  3  1  0
 21 16  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
M  END


  Mrv1652308302102082D          

 28 32  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -0.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 22 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242340

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2C3CCC(C3)C2=C(O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-16,27-28H,1-2,4-5,8-14H2

> <INCHI_KEY>
XCISMQWGDMQWLH-UHFFFAOYSA-N

> <FORMULA>
C21H29N5O2

> <MOLECULAR_WEIGHT>
383.496

> <EXACT_MASS>
383.232125194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87033585623004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.055737581666666

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.90325097666992

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550826692921497

> <JCHEM_PKA_STRONGEST_BASIC>
7.877904281945812

> <JCHEM_POLAR_SURFACE_AREA>
77.65

> <JCHEM_REFRACTIVITY>
109.0461

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242340
     RDKit          3D
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]...
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.2013    2.0215   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.8842   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    0.4823   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -0.6851    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.9504    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -2.0059    1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.0103    0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.0750    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.6694    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.5405    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -1.2594   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -1.0834    0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -1.7428   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -0.7469   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.1910   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    0.6840   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    1.5539    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    2.0580   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    1.6804   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    0.7884   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.3113   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.5995    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.2929    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812   -1.1186    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763   -0.1159    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    1.1711   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024    0.7633   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -0.6799   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    2.7722   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -2.6206    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.1315    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.2999    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.2209   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.7422    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.9093    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.5404    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.7856   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -2.3407   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.2446    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.5154   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -1.2976   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.2570   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267    2.7503    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0213    2.0948   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    0.4776   -2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.0020    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.6603    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.5458    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.9019   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -2.1492    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.0605    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -0.4185    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3449    1.5436   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673    1.9128    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.3697   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -1.2014   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283   -0.7255   -1.6184 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7  2  1  0
 23 12  1  0
 28 24  1  0
 27  3  1  0
 21 16  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.309   2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.400   0.175   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.940   0.175   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.710  -1.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.250  -1.158   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -8.020   0.175   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -7.250   1.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.710   1.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.560   0.175   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0     -10.330  -1.158   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0     -11.870  -1.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.640   0.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.870   1.509   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0     -10.330   1.509   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3    6                                                  
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    7                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0242340
HETATM    1  O1  UNL     1      -3.201   2.022  -0.793  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.811   0.884  -0.230  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.106   0.482  -0.428  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.285  -0.685   0.314  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.083  -0.950   0.940  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.807  -2.006   1.771  1.00  0.00           O  
HETATM    7  N1  UNL     1      -3.205   0.010   0.597  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.832   0.075   1.058  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.896  -0.669   0.125  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.505  -0.541   0.693  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.519  -1.259  -0.178  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.822  -1.083   0.441  1.00  0.00           N  
HETATM   13  C9  UNL     1       3.849  -1.743  -0.332  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.583  -0.747  -1.194  1.00  0.00           C  
HETATM   15  N3  UNL     1       5.241   0.191  -0.313  1.00  0.00           N  
HETATM   16  C11 UNL     1       6.526   0.684  -0.638  1.00  0.00           C  
HETATM   17  N4  UNL     1       7.120   1.554   0.197  1.00  0.00           N  
HETATM   18  C12 UNL     1       8.351   2.058  -0.065  1.00  0.00           C  
HETATM   19  C13 UNL     1       9.032   1.680  -1.217  1.00  0.00           C  
HETATM   20  C14 UNL     1       8.402   0.788  -2.056  1.00  0.00           C  
HETATM   21  N5  UNL     1       7.180   0.311  -1.760  1.00  0.00           N  
HETATM   22  C15 UNL     1       4.564   0.599   0.880  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.085   0.293   0.719  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.681  -1.119   0.102  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.576  -0.116   0.781  1.00  0.00           C  
HETATM   26  C19 UNL     1      -7.378   1.171  -0.038  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.402   0.763  -1.099  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.871  -0.680  -1.362  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.762   2.772  -1.173  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.010  -2.621   1.653  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.475   1.131   1.066  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.714  -0.300   2.090  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.885  -0.221  -0.878  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.124  -1.742   0.050  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.585  -0.909   1.726  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.814   0.540   0.716  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.461  -0.786  -1.180  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.273  -2.341  -0.247  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.529  -2.245   0.393  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.343  -2.515  -0.957  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.301  -1.298  -1.825  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.830  -0.257  -1.844  1.00  0.00           H  
HETATM   43  H15 UNL     1       8.827   2.750   0.597  1.00  0.00           H  
HETATM   44  H16 UNL     1      10.021   2.095  -1.413  1.00  0.00           H  
HETATM   45  H17 UNL     1       8.900   0.478  -2.952  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.913  -0.002   1.764  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.729   1.660   1.153  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.608   0.546   1.688  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.666   0.902  -0.095  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.890  -2.149   0.278  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.268   0.061   1.834  1.00  0.00           H  
HETATM   52  H24 UNL     1      -8.633  -0.418   0.790  1.00  0.00           H  
HETATM   53  H25 UNL     1      -8.345   1.544  -0.432  1.00  0.00           H  
HETATM   54  H26 UNL     1      -6.867   1.913   0.616  1.00  0.00           H  
HETATM   55  H27 UNL     1      -6.348   1.370  -1.975  1.00  0.00           H  
HETATM   56  H28 UNL     1      -6.196  -1.201  -2.038  1.00  0.00           H  
HETATM   57  H29 UNL     1      -7.928  -0.726  -1.618  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3    3    7
CONECT    3    4   27
CONECT    4    5    5   24
CONECT    5    6    7
CONECT    6   30
CONECT    7    8
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   23
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   22
CONECT   16   17   17   21
CONECT   17   18
CONECT   18   19   19   43
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   22   23   46   47
CONECT   23   48   49
CONECT   24   25   28   50
CONECT   25   26   51   52
CONECT   26   27   53   54
CONECT   27   28   55
CONECT   28   56   57
END

HMDB0242340
     RDKit          3D
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]...
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.2013    2.0215   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    0.8842   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058    0.4823   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2849   -0.6851    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -0.9504    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -2.0059    1.7714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046    0.0103    0.5973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.0750    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.6694    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.5405    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -1.2594   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -1.0834    0.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -1.7428   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -0.7469   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.1910   -0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    0.6840   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    1.5539    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3514    2.0580   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    1.6804   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    0.7884   -2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.3113   -1.7602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.5995    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    0.2929    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812   -1.1186    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763   -0.1159    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    1.1711   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4024    0.7633   -1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711   -0.6799   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622    2.7722   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -2.6206    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.1315    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.2999    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.2209   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.7422    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.9093    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.5404    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.7856   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -2.3407   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -2.2446    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -2.5154   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -1.2976   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -0.2570   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267    2.7503    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0213    2.0948   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    0.4776   -2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.0020    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.6603    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    0.5458    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    0.9019   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899   -2.1492    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.0605    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6331   -0.4185    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3449    1.5436   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8673    1.9128    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3477    1.3697   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955   -1.2014   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283   -0.7255   -1.6184 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
 22 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  7  2  1  0
 23 12  1  0
 28 24  1  0
 27  3  1  0
 21 16  1  0
  1 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉N₅O₂

Average Molecular Weight

383.496

Monoisotopic Molecular Weight

383.232125194

IUPAC Name

4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol

Traditional Name

4-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol

CAS Registry Number

Not Available

SMILES

OC1=C2C3CCC(C3)C2=C(O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

InChI Identifier

InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-16,27-28H,1-2,4-5,8-14H2

InChI Key

XCISMQWGDMQWLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Isoindole or derivatives
Dialkylarylamine
N-alkylpiperazine
Aminopyrimidine
Substituted pyrrole
Pyrimidine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	2.66	ALOGPS
logP	3.06	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	7.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.05 m³·mol⁻¹	ChemAxon
Polarizability	43.87 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.083	30932474
DeepCCS	[M-H]-	186.725	30932474
DeepCCS	[M-2H]-	220.326	30932474
DeepCCS	[M+Na]+	195.678	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol	OC1=C2C3CCC(C3)C2=C(O)N1CCCCN1CCN(CC1)C1=NC=CC=N1	3376.4	Standard polar	33892256
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol	OC1=C2C3CCC(C3)C2=C(O)N1CCCCN1CCN(CC1)C1=NC=CC=N1	3324.3	Standard non polar	33892256
(1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol	OC1=C2C3CCC(C3)C2=C(O)N1CCCCN1CCN(CC1)C1=NC=CC=N1	3501.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0m29-3941000000-d13829667e98f0590ea3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 10V, Positive-QTOF	splash10-001i-0009000000-55c01f5447cf202b44f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 20V, Positive-QTOF	splash10-0159-0039000000-d9bdcc8bf4abd3305971	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 40V, Positive-QTOF	splash10-00di-2911000000-0d9fe1a3ff7a9dfd50a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 10V, Negative-QTOF	splash10-001i-0009000000-e7deffdfaa26ce263053	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 20V, Negative-QTOF	splash10-001i-0009000000-77e1d074b87ce2874f63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol 40V, Negative-QTOF	splash10-0c09-3933000000-5c4bc88219e09ff57514	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

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

54462149

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 (1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (HMDB0242340)

MOL for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

3D MOL for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

3D SDF for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

3D-SDF for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

PDB for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

3D PDB for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

SMILES for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

INCHI for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

Structure for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

3D Structure for HMDB0242340 ((1R,7S)-4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra