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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:54:08 UTC

Update Date

2021-09-26 23:00:12 UTC

HMDB ID

HMDB0249390

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole

Description

Brl-44408 belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Based on a literature review a significant number of articles have been published on Brl-44408. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((4,5-dihydro-1h-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1h-isoindole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 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

HMDB0249390
     RDKit          3D
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole
 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.9580   -2.2302    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.2007   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.0152   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    0.3075   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    1.5394   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    2.5179   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.2388    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    1.0038    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.4327    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.7457    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -1.4164    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.7555    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.3987    1.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.2196    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.6758   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.4024   -1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -3.0258   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -2.7297    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -1.7725    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.6015   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -0.4467   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.7864   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.4869   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    3.0256    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.1852    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    0.2256    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.6042    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.4638    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -0.4999   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    1.1389    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.6166   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.6977   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.8202   -1.8392 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10  2  1  0
 16 12  1  0
  8  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
M  END


  Mrv1652309112105542D          

 16 18  0  0  0  0            999 V2000
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    0.7702    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
  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249390

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1N(CC2=NCCN2)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)

> <INCHI_KEY>
SGOFAUSEYBZKDQ-UHFFFAOYSA-N

> <FORMULA>
C13H17N3

> <MOLECULAR_WEIGHT>
215.3

> <EXACT_MASS>
215.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.601634370582435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-1-methyl-2,3-dihydro-1H-isoindole

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.1530743049999996

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.345130637650199

> <JCHEM_POLAR_SURFACE_AREA>
27.63

> <JCHEM_REFRACTIVITY>
65.36240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249390
     RDKit          3D
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole
 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.9580   -2.2302    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.2007   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.0152   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    0.3075   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    1.5394   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    2.5179   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.2388    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    1.0038    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.4327    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.7457    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -1.4164    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.7555    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.3987    1.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.2196    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.6758   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.4024   -1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -3.0258   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -2.7297    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -1.7725    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.6015   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -0.4467   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.7864   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.4869   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    3.0256    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.1852    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    0.2256    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.6042    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.4638    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -0.4999   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    1.1389    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.6166   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.6977   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.8202   -1.8392 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10  2  1  0
 16 12  1  0
  8  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  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       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.621   0.192   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.941   1.698   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.608   2.468   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.463   1.438   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
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                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0249390
HETATM    1  C1  UNL     1      -1.958  -2.230   0.483  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.045  -1.201  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.880   0.015  -0.426  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.874   0.308  -1.306  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.511   1.539  -1.324  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.131   2.518  -0.418  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.113   2.239   0.495  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.498   1.004   0.488  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.390   0.433   1.338  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.065  -0.746   0.688  1.00  0.00           N  
HETATM   11  C10 UNL     1       1.126  -1.416   0.868  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.353  -0.755   0.359  1.00  0.00           C  
HETATM   13  N2  UNL     1       3.397  -0.399   1.027  1.00  0.00           N  
HETATM   14  C12 UNL     1       4.397   0.220   0.189  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.560   0.676  -1.015  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.560  -0.402  -1.010  1.00  0.00           N  
HETATM   17  H1  UNL     1      -2.258  -3.026  -0.228  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.417  -2.730   1.322  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.867  -1.772   0.897  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.741  -1.602  -1.159  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.188  -0.447  -2.027  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.301   1.786  -2.016  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.609   3.487  -0.408  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.850   3.026   1.179  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.431   1.185   1.439  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.766   0.226   2.360  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.287  -1.604   1.971  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.028  -2.464   0.451  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.183  -0.500  -0.122  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.834   1.139   0.625  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.043   1.617  -0.766  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.162   0.698  -1.922  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.101  -0.820  -1.839  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   10   20
CONECT    3    4    4    8
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   13   16
CONECT   13   14
CONECT   14   15   29   30
CONECT   15   16   31   32
CONECT   16   33
END

HMDB0249390
     RDKit          3D
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole
 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.9580   -2.2302    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0450   -1.2007   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804    0.0152   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739    0.3075   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5110    1.5394   -1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    2.5179   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    2.2388    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    1.0038    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.4327    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.7457    0.6883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -1.4164    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -0.7555    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.3987    1.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.2196    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.6758   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.4024   -1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -3.0258   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167   -2.7297    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -1.7725    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.6015   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -0.4467   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.7864   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095    3.4869   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    3.0256    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.1852    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    0.2256    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.6042    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281   -2.4638    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -0.4999   -0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    1.1389    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.6166   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    0.6977   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.8202   -1.8392 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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 10  2  1  0
 16 12  1  0
  8  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole	MeSH

Chemical Formula

C₁₃H₁₇N₃

Average Molecular Weight

215.3

Monoisotopic Molecular Weight

215.142247559

IUPAC Name

2-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-1-methyl-2,3-dihydro-1H-isoindole

Traditional Name

2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole

CAS Registry Number

Not Available

SMILES

CC1N(CC2=NCCN2)CC2=CC=CC=C12

InChI Identifier

InChI=1S/C13H17N3/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13/h2-5,10H,6-9H2,1H3,(H,14,15)

InChI Key

SGOFAUSEYBZKDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindoline
Isoindole
Aralkylamine
Benzenoid
Imidolactam
2-imidazoline
Tertiary amine
Tertiary aliphatic amine
Amidine
Carboximidamide
Azacycle
Carboxylic acid amidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen 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	1.25	ALOGPS
logP	1.15	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	27.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.36 m³·mol⁻¹	ChemAxon
Polarizability	24.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	175.027	30932474
DeepCCS	[M+Na]+	150.231	30932474
AllCCS	[M+H]+	149.1	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	153.0	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	155.5	32859911
AllCCS	[M+Na-2H]-	155.5	32859911
AllCCS	[M+HCOO]-	155.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole	CC1N(CC2=NCCN2)CC2=CC=CC=C12	2794.8	Standard polar	33892256
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole	CC1N(CC2=NCCN2)CC2=CC=CC=C12	1951.0	Standard non polar	33892256
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole	CC1N(CC2=NCCN2)CC2=CC=CC=C12	1993.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole,1TMS,isomer #1	CC1C2=CC=CC=C2CN1CC1=NCCN1[Si](C)(C)C	2118.9	Semi standard non polar	33892256
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole,1TMS,isomer #1	CC1C2=CC=CC=C2CN1CC1=NCCN1[Si](C)(C)C	2039.2	Standard non polar	33892256
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole,1TMS,isomer #1	CC1C2=CC=CC=C2CN1CC1=NCCN1[Si](C)(C)C	2821.9	Standard polar	33892256
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole,1TBDMS,isomer #1	CC1C2=CC=CC=C2CN1CC1=NCCN1[Si](C)(C)C(C)(C)C	2341.0	Semi standard non polar	33892256
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole,1TBDMS,isomer #1	CC1C2=CC=CC=C2CN1CC1=NCCN1[Si](C)(C)C(C)(C)C	2281.0	Standard non polar	33892256
2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole,1TBDMS,isomer #1	CC1C2=CC=CC=C2CN1CC1=NCCN1[Si](C)(C)C(C)(C)C	2959.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole GC-MS (Non-derivatized) - 70eV, Positive	splash10-015a-4910000000-a8426241bafdd5695b97	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 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 - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 10V, Positive-QTOF	splash10-014i-0090000000-5eed2bb827dd724511a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 20V, Positive-QTOF	splash10-014i-1590000000-6cd804247293c0e652d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 40V, Positive-QTOF	splash10-05o3-5900000000-a975adbeb1a968cb4c2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 10V, Negative-QTOF	splash10-03di-0090000000-5b4bfaf6491202ee2b3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 20V, Negative-QTOF	splash10-001i-1940000000-b6bd21c6e70619ac5da7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole 40V, Negative-QTOF	splash10-0159-0900000000-af93725ff6d332b2aed3	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

108707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121850

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 2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole (HMDB0249390)

MOL for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

3D MOL for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

3D SDF for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

3D-SDF for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

PDB for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

3D PDB for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

SMILES for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

INCHI for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

Structure for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

3D Structure for HMDB0249390 (2-((4,5-Dihydro-1H-imidazol-2-yl)methyl)-2,3-dihydro-1-methyl-1H-isoindole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra