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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:26:36 UTC

Update Date

2021-09-26 23:08:07 UTC

HMDB ID

HMDB0254248

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine

Description

7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on 7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(2-((4-(2-(pyridin-2-yl)-5,6-dihydro-4h-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine 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


  Mrv1652309112115262D          

 33 38  0  0  0  0            999 V2000
    3.1763    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.3099    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
    0.7615    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB0254248
     RDKit          3D
4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin...
 60 65  0  0  0  0  0  0  0  0999 V2000
    4.6531    3.7992   -1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    3.8659   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5723    1.4746   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2393    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.1340    1.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.3064    1.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.7539    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -0.7896    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112115262D          

 33 38  0  0  0  0            999 V2000
    3.1763    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    1.3099    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
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    1.0164    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0254248

> <DATABASE_NAME>
hmdb

> <SMILES>
C(CN1CCOCC1)OC1=CC2=NC=CC(C3=C4CCCN4N=C3C3=CC=CC=N3)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2

> <INCHI_KEY>
IHLVSLOZUHKNMQ-UHFFFAOYSA-N

> <FORMULA>
C26H27N5O2

> <MOLECULAR_WEIGHT>
441.535

> <EXACT_MASS>
441.216475129

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.73321313588549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.298263117333335

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.649821246665709

> <JCHEM_POLAR_SURFACE_AREA>
65.3

> <JCHEM_REFRACTIVITY>
137.7531

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254248
     RDKit          3D
4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin...
 60 65  0  0  0  0  0  0  0  0999 V2000
    4.6531    3.7992   -1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    3.8659   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    2.6768    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.4746   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2393    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.1340    1.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.3064    1.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.7539    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -0.7896    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.8383   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.9091   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.9494   -2.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.9199   -2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -0.8507   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.8211   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -0.7489    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -0.7114    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.7008    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    0.5171    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    0.6094   -0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    0.7595    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    0.6232   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    1.6507   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9542    1.4563   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    1.3411   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.7091    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.7384    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.8097   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -3.1123    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -3.5519    2.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241   -2.2664    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.4536   -1.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    2.5726   -2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    4.7201   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    4.8332   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    2.7812    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.9341   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.0048   -3.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.8794   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -0.8262    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -1.6343    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    0.7278   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    1.3909    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.1101    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961    1.8173    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0105   -0.3251   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7449    0.8237    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824    2.3404   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.5858   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.8773   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    2.3546   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -0.6517    2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.7064    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -3.7821    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -3.0322    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -4.0090    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -4.1981    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -2.3632    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -1.9740    3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    2.5398   -3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 26  2  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33  1  1  0
  9  5  1  0
 28 10  1  0
 31  7  1  0
 28 14  1  0
 25 20  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  0
 31 59  1  0
 33 60  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       5.929   3.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.453   2.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.913   2.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.421   2.445   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.897   3.910   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       3.437   3.910   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.683   4.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.043   1.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.363   0.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.828  -0.013   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.972   1.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.652   2.524   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.188   3.000   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    1                                                       
CONECT    9    5   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    4   16   24                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15                                                       
CONECT   25   19   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0254248
HETATM    1  C1  UNL     1       4.653   3.799  -1.909  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.392   3.866  -0.559  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.352   2.677   0.189  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.572   1.475  -0.433  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.541   0.239   0.328  1.00  0.00           C  
HETATM    6  N1  UNL     1       5.407  -0.134   1.313  1.00  0.00           N  
HETATM    7  N2  UNL     1       5.061  -1.306   1.758  1.00  0.00           N  
HETATM    8  C6  UNL     1       3.988  -1.754   1.117  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.636  -0.790   0.200  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.519  -0.838  -0.739  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.641  -0.909  -2.103  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.508  -0.949  -2.905  1.00  0.00           C  
HETATM   13  N3  UNL     1       0.292  -0.920  -2.362  1.00  0.00           N  
HETATM   14  C11 UNL     1       0.122  -0.851  -1.028  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.180  -0.821  -0.503  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.417  -0.749   0.845  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.646  -0.711   1.432  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.928  -0.701   0.925  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.220   0.517   0.146  1.00  0.00           C  
HETATM   20  N4  UNL     1      -5.517   0.609  -0.427  1.00  0.00           N  
HETATM   21  C16 UNL     1      -6.608   0.759   0.449  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.909   0.623  -0.305  1.00  0.00           C  
HETATM   23  O2  UNL     1      -7.935   1.651  -1.257  1.00  0.00           O  
HETATM   24  C18 UNL     1      -6.954   1.456  -2.226  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.582   1.341  -1.654  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.262  -0.709   1.652  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.008  -0.738   1.141  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.232  -0.810  -0.214  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.595  -3.112   1.639  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.917  -3.552   2.274  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.524  -2.266   2.768  1.00  0.00           C  
HETATM   32  N5  UNL     1       4.821   1.454  -1.738  1.00  0.00           N  
HETATM   33  C26 UNL     1       4.867   2.573  -2.490  1.00  0.00           C  
HETATM   34  H1  UNL     1       4.691   4.720  -2.524  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.227   4.833  -0.121  1.00  0.00           H  
HETATM   36  H3  UNL     1       4.144   2.781   1.244  1.00  0.00           H  
HETATM   37  H4  UNL     1       3.618  -0.934  -2.529  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.588  -1.005  -3.969  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.016  -0.879  -1.177  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.606  -0.826   1.819  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.044  -1.634   0.315  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.458   0.728  -0.591  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.159   1.391   0.880  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.532   0.110   1.313  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.596   1.817   0.848  1.00  0.00           H  
HETATM   46  H13 UNL     1      -8.011  -0.325  -0.843  1.00  0.00           H  
HETATM   47  H14 UNL     1      -8.745   0.824   0.399  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.982   2.340  -2.896  1.00  0.00           H  
HETATM   49  H16 UNL     1      -7.221   0.586  -2.885  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.918   0.877  -2.427  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.150   2.355  -1.461  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.445  -0.652   2.725  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.871  -0.706   1.789  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.253  -3.782   0.850  1.00  0.00           H  
HETATM   55  H22 UNL     1       2.874  -3.032   2.465  1.00  0.00           H  
HETATM   56  H23 UNL     1       5.536  -4.009   1.499  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.731  -4.198   3.158  1.00  0.00           H  
HETATM   58  H25 UNL     1       6.625  -2.363   2.701  1.00  0.00           H  
HETATM   59  H26 UNL     1       5.163  -1.974   3.778  1.00  0.00           H  
HETATM   60  H27 UNL     1       5.073   2.540  -3.560  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   35
CONECT    3    4    4   36
CONECT    4    5   32
CONECT    5    6    6    9
CONECT    6    7
CONECT    7    8   31
CONECT    8    9    9   29
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14
CONECT   14   15   15   28
CONECT   15   16   39
CONECT   16   17   26   26
CONECT   17   18
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   25
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24
CONECT   24   25   48   49
CONECT   25   50   51
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   29   30   54   55
CONECT   30   31   56   57
CONECT   31   58   59
CONECT   32   33   33
CONECT   33   60
END

HMDB0254248
     RDKit          3D
4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin...
 60 65  0  0  0  0  0  0  0  0999 V2000
    4.6531    3.7992   -1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    3.8659   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    2.6768    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723    1.4746   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2393    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073   -0.1340    1.3129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608   -1.3064    1.7584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -1.7539    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -0.7896    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.8383   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.9091   -2.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.9494   -2.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.9199   -2.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -0.8507   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -0.8211   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172   -0.7489    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463   -0.7114    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.7008    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197    0.5171    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171    0.6094   -0.4271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    0.7595    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087    0.6232   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348    1.6507   -1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9542    1.4563   -2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    1.3411   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619   -0.7091    1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -0.7384    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.8097   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -3.1123    1.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169   -3.5519    2.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241   -2.2664    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    1.4536   -1.7380 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    2.5726   -2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    4.7201   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    4.8332   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    2.7812    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.9341   -2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877   -1.0048   -3.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -0.8794   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -0.8262    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440   -1.6343    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576    0.7278   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    1.3909    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321    0.1101    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961    1.8173    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0105   -0.3251   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7449    0.8237    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9824    2.3404   -2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.5858   -2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.8773   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    2.3546   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452   -0.6517    2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.7064    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -3.7821    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -3.0322    2.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -4.0090    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -4.1981    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -2.3632    2.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -1.9740    3.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725    2.5398   -3.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 26  2  0
 26 27  1  0
 27 28  2  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33  1  1  0
  9  5  1  0
 28 10  1  0
 31  7  1  0
 28 14  1  0
 25 20  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  0
 31 59  1  0
 33 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇N₅O₂

Average Molecular Weight

441.535

Monoisotopic Molecular Weight

441.216475129

IUPAC Name

7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

Traditional Name

7-[2-(morpholin-4-yl)ethoxy]-4-[2-(pyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline

CAS Registry Number

Not Available

SMILES

C(CN1CCOCC1)OC1=CC2=NC=CC(C3=C4CCCN4N=C3C3=CC=CC=N3)=C2C=C1

InChI Identifier

InChI=1S/C26H27N5O2/c1-2-9-27-22(4-1)26-25(24-5-3-11-31(24)29-26)21-8-10-28-23-18-19(6-7-20(21)23)33-17-14-30-12-15-32-16-13-30/h1-2,4,6-10,18H,3,5,11-17H2

InChI Key

IHLVSLOZUHKNMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Phenol ether
Pyrrolopyrazole
Alkyl aryl ether
Morpholine
Oxazinane
Pyridine
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrazole
Azole
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Azacycle
Dialkyl ether
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.55	ALOGPS
logP	3.3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	6.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.75 m³·mol⁻¹	ChemAxon
Polarizability	48.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	207.839	30932474
DeepCCS	[M-H]-	205.481	30932474
DeepCCS	[M-2H]-	239.484	30932474
DeepCCS	[M+Na]+	214.712	30932474
AllCCS	[M+H]+	210.4	32859911
AllCCS	[M+H-H2O]+	208.1	32859911
AllCCS	[M+NH4]+	212.6	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	208.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine	C(CN1CCOCC1)OC1=CC2=NC=CC(C3=C4CCCN4N=C3C3=CC=CC=N3)=C2C=C1	4594.8	Standard polar	33892256
4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine	C(CN1CCOCC1)OC1=CC2=NC=CC(C3=C4CCCN4N=C3C3=CC=CC=N3)=C2C=C1	3646.6	Standard non polar	33892256
4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine	C(CN1CCOCC1)OC1=CC2=NC=CC(C3=C4CCCN4N=C3C3=CC=CC=N3)=C2C=C1	4093.0	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 - 4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7309100000-04d7865d292cdf63ecab	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine 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

9829857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine (HMDB0254248)

MOL for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

3D MOL for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

3D SDF for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

3D-SDF for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

PDB for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

3D PDB for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

SMILES for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

INCHI for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

Structure for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

3D Structure for HMDB0254248 (4-(2-((4-(2-(Pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinolin-7-yl)oxy)ethyl)morpholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra