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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:11:29 UTC

Update Date

2021-09-26 23:12:30 UTC

HMDB ID

HMDB0256656

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-

Description

1-{2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide 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 1-{2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-2-benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-n-methyl-, (1s)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)- 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


  Mrv1652309112119112D          

 31 34  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 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
  7 14  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0256656
     RDKit          3D
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperaziny...
 61 64  0  0  0  0  0  0  0  0999 V2000
   -8.3153    2.4896    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2493    1.5137    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    1.9939   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003    3.2254   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    1.0916   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.2354   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -1.0659   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.5897   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.7458   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    1.5627   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.2661   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.1588   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -0.9373   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.5216   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.5766   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -2.2317    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -1.4967    1.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.1352    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.2968    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.3628    1.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.1429    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -0.7179    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -0.4792    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    0.3443    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.6188   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.4923   -1.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.1038    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.9148   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.7000   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -1.2055    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.2135    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897    1.9402    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038    3.2257    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841    3.0419   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4478    0.4795    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965   -0.6394    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.1111   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    2.6063   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.9305   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    1.8331   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.5637   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.2024   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -2.0888   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -3.2437   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -3.2834   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -3.2305    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.7679    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.3780    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.3967    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.1002   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    1.3828    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -1.3735    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -0.9550    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    2.2932   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.2990   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.5723   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.1658   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.5454    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -1.7225    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -2.9092    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -2.7428    1.0007 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 10  5  1  0
 31 17  1  0
 14  8  1  0
 29 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
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 16 47  1  0
 18 48  1  0
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 22 52  1  0
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 26 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
M  END


  Mrv1652309112119112D          

 31 34  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 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
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256656

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)C1=CC2=C(C=C1)C(CCN1CCN(CC1)C1=CC=C(C=C1)C(N)=O)OCC2

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)

> <INCHI_KEY>
PNTVCCRNJOGKGA-UHFFFAOYSA-N

> <FORMULA>
C24H30N4O3

> <MOLECULAR_WEIGHT>
422.529

> <EXACT_MASS>
422.231790842

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28530519996282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.6904788323333326

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.400040018016181

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.700329262678405

> <JCHEM_PKA_STRONGEST_BASIC>
8.209221910024995

> <JCHEM_POLAR_SURFACE_AREA>
87.9

> <JCHEM_REFRACTIVITY>
123.09149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256656
     RDKit          3D
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperaziny...
 61 64  0  0  0  0  0  0  0  0999 V2000
   -8.3153    2.4896    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2493    1.5137    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    1.9939   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003    3.2254   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    1.0916   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.2354   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -1.0659   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.5897   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.7458   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    1.5627   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.2661   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.1588   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -0.9373   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.5216   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.5766   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -2.2317    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -1.4967    1.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.1352    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.2968    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.3628    1.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.1429    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -0.7179    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -0.4792    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    0.3443    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.6188   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.4923   -1.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.1038    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.9148   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.7000   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -1.2055    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.2135    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897    1.9402    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038    3.2257    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841    3.0419   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4478    0.4795    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965   -0.6394    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.1111   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    2.6063   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.9305   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    1.8331   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.5637   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.2024   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -2.0888   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -3.2437   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -3.2834   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -3.2305    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.7679    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.3780    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.3967    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.1002   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    1.3828    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -1.3735    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -0.9550    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    2.2932   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.2990   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.5723   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.1658   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.5454    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -1.7225    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -2.9092    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -2.7428    1.0007 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 10  5  1  0
 31 17  1  0
 14  8  1  0
 29 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  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      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       0.000  13.860   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0256656
HETATM    1  C1  UNL     1      -8.315   2.490   0.277  1.00  0.00           C  
HETATM    2  N1  UNL     1      -7.249   1.514   0.035  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.988   1.994  -0.347  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.800   3.225  -0.473  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.872   1.092  -0.605  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.911  -0.235  -0.285  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.831  -1.066  -0.549  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.679  -0.590  -1.144  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.631   0.746  -1.471  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.716   1.563  -1.200  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.402   1.266  -2.107  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.575   0.159  -2.637  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.408  -0.937  -1.810  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.563  -1.522  -1.406  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.337  -2.577  -0.400  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.038  -2.232   0.997  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.081  -1.497   1.358  1.00  0.00           N  
HETATM   18  C14 UNL     1       0.229  -0.135   1.088  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.584   0.297   0.553  1.00  0.00           C  
HETATM   20  N3  UNL     1       2.646  -0.363   1.310  1.00  0.00           N  
HETATM   21  C16 UNL     1       3.996  -0.143   0.937  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.066  -0.718   1.580  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.387  -0.479   1.179  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.650   0.344   0.121  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.011   0.619  -0.331  1.00  0.00           C  
HETATM   26  N4  UNL     1       8.229   1.492  -1.427  1.00  0.00           N  
HETATM   27  O3  UNL     1       9.001   0.104   0.222  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.583   0.915  -0.517  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.277   0.700  -0.146  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.219  -1.205   2.393  1.00  0.00           C  
HETATM   31  C24 UNL     1       1.222  -2.214   1.804  1.00  0.00           C  
HETATM   32  H1  UNL     1      -9.190   1.940   0.716  1.00  0.00           H  
HETATM   33  H2  UNL     1      -8.004   3.226   1.047  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.584   3.042  -0.640  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.448   0.480   0.149  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.796  -0.639   0.183  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.952  -2.111  -0.259  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.632   2.606  -1.475  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.668   1.930  -2.960  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.828   1.833  -1.343  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.457   0.564  -2.832  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.928  -0.202  -3.645  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.926  -2.089  -2.348  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.521  -3.244  -0.833  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.236  -3.283  -0.455  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.970  -3.231   1.556  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.933  -1.768   1.526  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.556   0.378   0.518  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.156   0.397   2.110  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.726   0.100  -0.519  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.696   1.383   0.741  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.889  -1.373   2.419  1.00  0.00           H  
HETATM   53  H22 UNL     1       7.193  -0.955   1.718  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.910   2.293  -1.410  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.661   1.299  -2.290  1.00  0.00           H  
HETATM   56  H25 UNL     1       5.795   1.572  -1.361  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.451   1.166  -0.669  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.670  -0.545   3.127  1.00  0.00           H  
HETATM   59  H28 UNL     1       3.010  -1.722   2.914  1.00  0.00           H  
HETATM   60  H29 UNL     1       0.915  -2.909   2.616  1.00  0.00           H  
HETATM   61  H30 UNL     1       1.774  -2.743   1.001  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   14
CONECT    9   10   10   11
CONECT   10   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14
CONECT   14   15   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   31
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   30
CONECT   21   22   22   29
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25   28
CONECT   25   26   27   27
CONECT   26   54   55
CONECT   28   29   29   56
CONECT   29   57
CONECT   30   31   58   59
CONECT   31   60   61
END

HMDB0256656
     RDKit          3D
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperaziny...
 61 64  0  0  0  0  0  0  0  0999 V2000
   -8.3153    2.4896    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2493    1.5137    0.0354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9882    1.9939   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003    3.2254   -0.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    1.0916   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.2354   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -1.0659   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.5897   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.7458   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    1.5627   -1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.2661   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.1588   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -0.9373   -1.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.5216   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.5766   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -2.2317    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -1.4967    1.3584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293   -0.1352    1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    0.2968    0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -0.3628    1.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958   -0.1429    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659   -0.7179    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868   -0.4792    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    0.3443    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.6188   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    1.4923   -1.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.1038    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833    0.9148   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    0.7000   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -1.2055    2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.2135    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897    1.9402    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038    3.2257    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5841    3.0419   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4478    0.4795    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7965   -0.6394    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -2.1111   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    2.6063   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    1.9305   -2.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    1.8331   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.5637   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.2024   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -2.0888   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205   -3.2437   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356   -3.2834   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698   -3.2305    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.7679    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    0.3780    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564    0.3967    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264    0.1002   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    1.3828    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -1.3735    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928   -0.9550    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    2.2932   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.2990   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.5723   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    1.1658   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -0.5454    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -1.7225    2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152   -2.9092    2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -2.7428    1.0007 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  2  0
 20 30  1  0
 30 31  1  0
 10  5  1  0
 31 17  1  0
 14  8  1  0
 29 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀N₄O₃

Average Molecular Weight

422.529

Monoisotopic Molecular Weight

422.231790842

IUPAC Name

1-{2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

Traditional Name

1-{2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide

CAS Registry Number

Not Available

SMILES

CNC(=O)C1=CC2=C(C=C1)C(CCN1CCN(CC1)C1=CC=C(C=C1)C(N)=O)OCC2

InChI Identifier

InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)

InChI Key

PNTVCCRNJOGKGA-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

Phenylpiperazine
N-arylpiperazine
Aminobenzamide
Aminobenzoic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Benzamide
Benzoic acid or derivatives
Aniline or substituted anilines
Dialkylarylamine
Benzoyl
Tertiary aliphatic/aromatic amine
Aralkylamine
N-alkylpiperazine
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Secondary carboxylic acid amide
Primary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
Organic nitrogen 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)

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	1.97	ALOGPS
logP	1.69	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.09 m³·mol⁻¹	ChemAxon
Polarizability	48.29 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.13	30932474
DeepCCS	[M-H]-	196.772	30932474
DeepCCS	[M-2H]-	230.088	30932474
DeepCCS	[M+Na]+	205.316	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.9	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	199.1	32859911
AllCCS	[M+Na-2H]-	200.0	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-	CNC(=O)C1=CC2=C(C=C1)C(CCN1CCN(CC1)C1=CC=C(C=C1)C(N)=O)OCC2	4593.7	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-	CNC(=O)C1=CC2=C(C=C1)C(CCN1CCN(CC1)C1=CC=C(C=C1)C(N)=O)OCC2	3896.9	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-	CNC(=O)C1=CC2=C(C=C1)C(CCN1CCN(CC1)C1=CC=C(C=C1)C(N)=O)OCC2	4632.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TMS,isomer #1	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C)C=C2)CC1	4232.2	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TMS,isomer #1	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C)C=C2)CC1	3997.1	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TMS,isomer #1	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C)C=C2)CC1	4987.2	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TMS,isomer #2	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(N)=O)C=C2)CC1)[Si](C)(C)C	4170.7	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TMS,isomer #2	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(N)=O)C=C2)CC1)[Si](C)(C)C	3860.1	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TMS,isomer #2	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(N)=O)C=C2)CC1)[Si](C)(C)C	5168.7	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C)C=C2)CC1)[Si](C)(C)C	4225.6	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C)C=C2)CC1)[Si](C)(C)C	4021.5	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C)C=C2)CC1)[Si](C)(C)C	4771.1	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TMS,isomer #2	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	4287.2	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TMS,isomer #2	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	4054.1	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TMS,isomer #2	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	4825.2	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,3TMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1)[Si](C)(C)C	4195.9	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,3TMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1)[Si](C)(C)C	4056.6	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,3TMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1)[Si](C)(C)C	4562.7	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TBDMS,isomer #1	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C2)CC1	4474.2	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TBDMS,isomer #1	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C2)CC1	4228.0	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TBDMS,isomer #1	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C2)CC1	5041.7	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TBDMS,isomer #2	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(N)=O)C=C2)CC1)[Si](C)(C)C(C)(C)C	4385.7	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TBDMS,isomer #2	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(N)=O)C=C2)CC1)[Si](C)(C)C(C)(C)C	4091.9	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,1TBDMS,isomer #2	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(N)=O)C=C2)CC1)[Si](C)(C)C(C)(C)C	5245.6	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TBDMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C2)CC1)[Si](C)(C)C(C)(C)C	4678.1	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TBDMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C2)CC1)[Si](C)(C)C(C)(C)C	4450.9	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TBDMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C2)CC1)[Si](C)(C)C(C)(C)C	4872.7	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TBDMS,isomer #2	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	4738.1	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TBDMS,isomer #2	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	4453.2	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,2TBDMS,isomer #2	CNC(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	4852.0	Standard polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,3TBDMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1)[Si](C)(C)C(C)(C)C	4870.7	Semi standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,3TBDMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1)[Si](C)(C)C(C)(C)C	4626.1	Standard non polar	33892256
1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-,3TBDMS,isomer #1	CN(C(=O)C1=CC=C2C(=C1)CCOC2CCN1CCN(C2=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1)[Si](C)(C)C(C)(C)C	4669.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3986200000-86c940b4ebc25be5d2fc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)- 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

13312897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18622938

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 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)- (HMDB0256656)

MOL for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

3D MOL for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

3D SDF for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

3D-SDF for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

PDB for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

3D PDB for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

SMILES for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

INCHI for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

Structure for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

3D Structure for HMDB0256656 (1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra