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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:50:05 UTC

Update Date

2021-09-26 23:00:05 UTC

HMDB ID

HMDB0249327

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione

Description

Bmy-7378 belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on Bmy-7378. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-(2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 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

  Mrv1533004241520352D          

 28 31  0  0  0  0            999 V2000
    7.8695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  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
  9 14  1  0  0  0  0
 12 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

HMDB0249327
     RDKit          3D
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.5387    2.4035    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    1.6996    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    0.6466    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356    0.2599    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842   -0.7807   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -1.4268   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.0446   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -0.0068   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.4273   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.3998    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.6958    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.1915    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.2416    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -1.1649   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.1650   -0.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.2393   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    0.6369   -2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -0.3291   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -0.7727   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.2542    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.4321    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895    0.8379   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7697   -0.6789   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.1388   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -2.0676   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -2.8543    0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.0402   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    0.9191   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    1.7258    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    3.1940    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    2.8630    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    0.7823    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344   -1.0754   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -2.2318   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -1.5495   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.6365    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.0873    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    0.5438    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.7638    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.6488    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.7492   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.1993   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.8873   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    0.6223   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.1462   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    0.4942    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -0.0660    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    2.0762   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    2.0048    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    1.2016   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    1.1122    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828   -1.1219   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325   -1.0943    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -2.8075   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -2.5429    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.3822   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.9613   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.8289   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.9867   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  1  0
  8  3  1  0
 28  9  1  0
 25 15  1  0
 23 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
M  END

  Mrv1533004241520352D          

 28 31  0  0  0  0            999 V2000
    7.8695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  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
  9 14  1  0  0  0  0
 12 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249327

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3

> <INCHI_KEY>
AYYCFGDXLUPJAQ-UHFFFAOYSA-N

> <FORMULA>
C22H31N3O3

> <MOLECULAR_WEIGHT>
385.508

> <EXACT_MASS>
385.23654187

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.61001086078025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.286463858

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.952726979298598

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
109.23349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249327
     RDKit          3D
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.5387    2.4035    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    1.6996    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    0.6466    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356    0.2599    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842   -0.7807   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -1.4268   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.0446   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -0.0068   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.4273   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.3998    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.6958    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.1915    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.2416    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -1.1649   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.1650   -0.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.2393   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    0.6369   -2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -0.3291   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -0.7727   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.2542    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.4321    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895    0.8379   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7697   -0.6789   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.1388   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -2.0676   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -2.8543    0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.0402   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    0.9191   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    1.7258    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    3.1940    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    2.8630    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    0.7823    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344   -1.0754   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -2.2318   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -1.5495   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.6365    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.0873    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    0.5438    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.7638    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.6488    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.7492   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.1993   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.8873   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    0.6223   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.1462   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    0.4942    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -0.0660    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    2.0762   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    2.0048    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    1.2016   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    1.1122    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828   -1.1219   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325   -1.0943    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -2.8075   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -2.5429    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.3822   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.9613   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.8289   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.9867   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 12 27  1  0
 27 28  1  0
  8  3  1  0
 28  9  1  0
 25 15  1  0
 23 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      14.690   6.105   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.920   4.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.690   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.230   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.000   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.230   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.690   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.920   2.104   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.380   2.104   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.610   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.070   0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.300   2.104   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.760   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.450   0.770   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25   26                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   21   27                                                       
CONECT   27   26   17   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0249327
HETATM    1  C1  UNL     1       6.539   2.404   1.919  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.567   1.700   1.197  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.927   0.647   0.350  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.236   0.260   0.190  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.584  -0.781  -0.648  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.583  -1.427  -1.325  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.245  -1.045  -1.172  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.897  -0.007  -0.337  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.561   0.427  -0.140  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.947   0.400   1.172  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.460   0.696   0.987  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.919  -0.191   0.003  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.506  -0.242   0.021  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.080  -1.165  -1.002  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.531  -1.165  -0.926  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.312  -0.239  -1.699  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.673   0.637  -2.343  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.802  -0.329  -1.723  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.283  -0.773  -0.361  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.845   0.254   0.660  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.741   1.432   0.302  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.989   0.838  -0.302  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.770  -0.679  -0.304  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.736  -2.139  -0.084  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.254  -2.068  -0.094  1.00  0.00           C  
HETATM   26  O3  UNL     1      -2.610  -2.854   0.680  1.00  0.00           O  
HETATM   27  C21 UNL     1       1.507   0.040  -1.277  1.00  0.00           C  
HETATM   28  C22 UNL     1       2.741   0.919  -1.228  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.119   1.726   2.563  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.013   3.194   2.506  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.264   2.863   1.206  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.025   0.782   0.734  1.00  0.00           H  
HETATM   33  H5  UNL     1       8.634  -1.075  -0.763  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.836  -2.232  -1.975  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.453  -1.550  -1.703  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.081  -0.637   1.561  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.408   1.087   1.888  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.980   0.544   1.980  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.390   1.764   0.698  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.805  -0.649   1.031  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.001   0.749  -0.050  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.704  -2.199  -0.758  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.809  -0.887  -2.031  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.227   0.622  -2.046  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.110  -1.146  -2.438  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.782   0.494   0.564  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.149  -0.066   1.677  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.179   2.076  -0.418  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.920   2.005   1.220  1.00  0.00           H  
HETATM   50  H22 UNL     1      -7.057   1.202  -1.357  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.882   1.112   0.269  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.283  -1.122  -1.176  1.00  0.00           H  
HETATM   53  H25 UNL     1      -7.132  -1.094   0.655  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.062  -2.807  -0.892  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.074  -2.543   0.891  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.786   0.382  -2.046  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.872  -0.961  -1.653  1.00  0.00           H  
HETATM   58  H30 UNL     1       3.269   0.829  -2.197  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.466   1.987  -1.022  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   28
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   27
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   25
CONECT   16   17   17   18
CONECT   18   19   44   45
CONECT   19   20   23   24
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   52   53
CONECT   24   25   54   55
CONECT   25   26   26
CONECT   27   28   56   57
CONECT   28   58   59
END

HMDB0249327
     RDKit          3D
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione
 59 62  0  0  0  0  0  0  0  0999 V2000
    6.5387    2.4035    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5669    1.6996    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266    0.6466    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356    0.2599    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842   -0.7807   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -1.4268   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.0446   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -0.0068   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    0.4273   -0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    0.3998    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.6958    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -0.1915    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.2416    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -1.1649   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.1650   -0.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -0.2393   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    0.6369   -2.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -0.3291   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -0.7727   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452    0.2542    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408    1.4321    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9895    0.8379   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7697   -0.6789   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   -2.1388   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -2.0676   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -2.8543    0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074    0.0402   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410    0.9191   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1189    1.7258    2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0128    3.1940    2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    2.8630    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255    0.7823    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344   -1.0754   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8361   -2.2318   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -1.5495   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814   -0.6365    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.0873    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    0.5438    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    1.7638    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -0.6488    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    0.7492   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.1993   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.8873   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2273    0.6223   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.1462   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823    0.4942    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -0.0660    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1794    2.0762   -0.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    2.0048    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    1.2016   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816    1.1122    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2828   -1.1219   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325   -1.0943    0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -2.8075   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741   -2.5429    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.3822   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718   -0.9613   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.8289   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    1.9867   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)-8-azaspiro(4.5)decane-7,9-dione	MeSH

Chemical Formula

C₂₂H₃₁N₃O₃

Average Molecular Weight

385.508

Monoisotopic Molecular Weight

385.23654187

IUPAC Name

8-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione

Traditional Name

8-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-8-azaspiro[4.5]decane-7,9-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1

InChI Identifier

InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3

InChI Key

AYYCFGDXLUPJAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Azaspirodecanedione
Phenylpiperazine
N-arylpiperazine
Azaspirodecane
Aminophenyl ether
Methoxyaniline
Anisole
Phenoxy compound
Phenol ether
Piperidinedione
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Methoxybenzene
N-alkylpiperazine
Piperidinone
Alkyl aryl ether
Delta-lactam
Monocyclic benzene moiety
Piperidine
Benzenoid
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Lactam
Azacycle
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.07	ALOGPS
logP	2.29	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.23 m³·mol⁻¹	ChemAxon
Polarizability	43.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.941	30932474
DeepCCS	[M-H]-	187.583	30932474
DeepCCS	[M-2H]-	221.766	30932474
DeepCCS	[M+Na]+	196.993	30932474
AllCCS	[M+H]+	193.4	32859911
AllCCS	[M+H-H2O]+	191.1	32859911
AllCCS	[M+NH4]+	195.6	32859911
AllCCS	[M+Na]+	196.2	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione	COC1=CC=CC=C1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1	3332.9	Standard polar	33892256
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione	COC1=CC=CC=C1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1	3067.1	Standard non polar	33892256
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione	COC1=CC=CC=C1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1	3394.1	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 - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3952000000-64527ec4da8e896afb43	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 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 - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 10V, Positive-QTOF	splash10-000i-0009000000-662559eb647f71e807bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 20V, Positive-QTOF	splash10-000i-0239000000-d126e6bd817b1d45f156	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 40V, Positive-QTOF	splash10-0007-3911000000-4167bbe462af08fc38d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 10V, Negative-QTOF	splash10-001i-0009000000-7c32424f08aea6b0bae9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 20V, Negative-QTOF	splash10-001i-0009000000-f659379c135c4f58a701	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione 40V, Negative-QTOF	splash10-001i-2968000000-35cfe920a3c1203887de	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

2325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2419

PDB ID

Not Available

ChEBI ID

92539

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 8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione (HMDB0249327)

MOL for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

3D MOL for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

3D SDF for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

3D-SDF for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

PDB for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

3D PDB for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

SMILES for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

INCHI for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

Structure for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

3D Structure for HMDB0249327 (8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra