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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:43:08 UTC

Update Date

2021-09-26 23:06:28 UTC

HMDB ID

HMDB0253324

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iberdomide

Description

Iberdomide belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review a significant number of articles have been published on Iberdomide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iberdomide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iberdomide 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

  Mrv1652309112113432D          

 33 37  0  0  0  0            999 V2000
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -6.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0604    0.0000 C   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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 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  2  0  0  0  0
 22 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
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0253324
     RDKit          3D
Iberdomide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -9.2950    1.5039    0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    1.4220    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972    1.6965   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    1.9374   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.3996    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    0.1170    0.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.1139    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -1.5288   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.2494   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.5822   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -2.1473   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.1217   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.9471    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    0.0084    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    0.8032    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.8120    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    1.2160    0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    2.0942    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    1.8596   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    0.5117   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -0.3184   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    0.3838   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    0.6319   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.3341   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.5724   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -4.1809   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -3.4534   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -2.0993   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765   -1.1018   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.2896   -0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    1.3087    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    1.4503    2.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039    1.0616    1.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    0.8515   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522    2.5785   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    1.4965   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    3.0471   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    2.1163    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.5429   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    0.1222    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.0549    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -2.5176   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.5517    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.1479    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    2.0924    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.7039    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    3.1511    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    1.8460    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    2.1209   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    2.4946    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.9016   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -1.0679    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.4275   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9037   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.2223   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -0.4452   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -4.1286   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -5.2224   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835   -3.9269   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924    0.6289    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  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
 15 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 29  6  1  0
 28  8  1  0
 24 12  1  0
 22 17  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 33 60  1  0
M  END

  Mrv1652309112113432D          

 33 37  0  0  0  0            999 V2000
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -6.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -7.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -6.0604    0.0000 C   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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 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  2  0  0  0  0
 22 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
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253324

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N(CC2=C1C=CC=C2OCC1=CC=C(CN2CCOCC2)C=C1)C1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)

> <INCHI_KEY>
IXZOHGPZAQLIBH-UHFFFAOYSA-N

> <FORMULA>
C25H27N3O5

> <MOLECULAR_WEIGHT>
449.507

> <EXACT_MASS>
449.195070981

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.74617294894572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.410771962000001

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.032631270299536

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.611529344334407

> <JCHEM_PKA_STRONGEST_BASIC>
6.910951871253253

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
122.29069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-{[4-(morpholin-4-ylmethyl)phenyl]methoxy}-1-oxo-3H-isoindol-2-yl)piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253324
     RDKit          3D
Iberdomide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -9.2950    1.5039    0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    1.4220    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972    1.6965   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    1.9374   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.3996    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    0.1170    0.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.1139    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -1.5288   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.2494   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.5822   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -2.1473   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.1217   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.9471    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    0.0084    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    0.8032    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.8120    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    1.2160    0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    2.0942    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    1.8596   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    0.5117   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -0.3184   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    0.3838   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    0.6319   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.3341   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.5724   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -4.1809   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -3.4534   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -2.0993   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765   -1.1018   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.2896   -0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    1.3087    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    1.4503    2.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039    1.0616    1.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    0.8515   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522    2.5785   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    1.4965   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    3.0471   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    2.1163    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.5429   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    0.1222    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.0549    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -2.5176   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.5517    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.1479    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    2.0924    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.7039    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    3.1511    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    1.8460    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    2.1209   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    2.4946    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.9016   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -1.0679    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.4275   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9037   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.2223   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -0.4452   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -4.1286   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -5.2224   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835   -3.9269   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924    0.6289    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  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
 15 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 29  6  1  0
 28  8  1  0
 24 12  1  0
 22 17  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 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      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.793  -1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.333  -1.303   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -5.023   0.031   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.483   0.031   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.713   1.365   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.864 -11.313   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.530 -12.083   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.530 -13.623   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.197 -14.393   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.137 -13.623   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.137 -12.083   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.197 -11.313   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   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   74    0
END

COMPND    HMDB0253324
HETATM    1  O1  UNL     1      -9.295   1.504   0.829  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.027   1.422   0.713  1.00  0.00           C  
HETATM    3  C2  UNL     1      -7.397   1.697  -0.585  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.946   1.937  -0.553  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.185   1.400   0.606  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.524   0.117   0.272  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.113  -0.114   0.201  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.917  -1.529  -0.167  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.724  -2.249  -0.365  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.528  -1.582  -0.205  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.733  -2.147  -0.364  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.771  -1.122  -0.110  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.265  -0.947   1.156  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.228   0.008   1.377  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.720   0.803   0.370  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.751   1.812   0.664  1.00  0.00           C  
HETATM   17  N2  UNL     1       6.045   1.216   0.523  1.00  0.00           N  
HETATM   18  C14 UNL     1       7.140   2.094   0.781  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.239   1.860  -0.241  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.595   0.512  -0.260  1.00  0.00           O  
HETATM   21  C16 UNL     1       7.536  -0.318  -0.526  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.208   0.384  -0.625  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.228   0.632  -0.898  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.249  -0.334  -1.142  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.820  -3.572  -0.705  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.072  -4.181  -0.848  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.223  -3.453  -0.649  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.152  -2.099  -0.301  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.177  -1.102  -0.034  1.00  0.00           C  
HETATM   30  O4  UNL     1      -6.425  -1.290  -0.070  1.00  0.00           O  
HETATM   31  C25 UNL     1      -5.909   1.309   1.874  1.00  0.00           C  
HETATM   32  O5  UNL     1      -5.295   1.450   2.987  1.00  0.00           O  
HETATM   33  N3  UNL     1      -7.304   1.062   1.881  1.00  0.00           N  
HETATM   34  H1  UNL     1      -7.660   0.852  -1.270  1.00  0.00           H  
HETATM   35  H2  UNL     1      -7.952   2.579  -1.024  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.478   1.496  -1.483  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.775   3.047  -0.685  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.346   2.116   0.783  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.638   0.543  -0.584  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.694   0.122   1.206  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.868  -3.055   0.257  1.00  0.00           H  
HETATM   42  H9  UNL     1       0.792  -2.518  -1.430  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.901  -1.552   1.957  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.619   0.148   2.371  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.645   2.092   1.754  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.605   2.704   0.021  1.00  0.00           H  
HETATM   47  H14 UNL     1       6.814   3.151   0.720  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.567   1.846   1.776  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.882   2.121  -1.240  1.00  0.00           H  
HETATM   50  H17 UNL     1       9.091   2.495   0.074  1.00  0.00           H  
HETATM   51  H18 UNL     1       7.665  -0.902  -1.461  1.00  0.00           H  
HETATM   52  H19 UNL     1       7.428  -1.068   0.312  1.00  0.00           H  
HETATM   53  H20 UNL     1       5.425  -0.427  -0.554  1.00  0.00           H  
HETATM   54  H21 UNL     1       6.063   0.904  -1.585  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.568   1.222  -1.743  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.880  -0.445  -2.155  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.902  -4.129  -0.857  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.068  -5.222  -1.117  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.184  -3.927  -0.761  1.00  0.00           H  
HETATM   60  H27 UNL     1      -7.792   0.629   2.713  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   31   38
CONECT    6    7   29
CONECT    7    8   39   40
CONECT    8    9    9   28
CONECT    9   10   25
CONECT   10   11
CONECT   11   12   41   42
CONECT   12   13   13   24
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   23
CONECT   16   17   45   46
CONECT   17   18   22
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21
CONECT   21   22   51   52
CONECT   22   53   54
CONECT   23   24   24   55
CONECT   24   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   28   59
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   32   33
CONECT   33   60
END

HMDB0253324
     RDKit          3D
Iberdomide
 60 64  0  0  0  0  0  0  0  0999 V2000
   -9.2950    1.5039    0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    1.4220    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3972    1.6965   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    1.9374   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    1.3996    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    0.1170    0.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   -0.1139    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -1.5288   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -2.2494   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.5822   -0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -2.1473   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -1.1217   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   -0.9471    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282    0.0084    1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196    0.8032    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    1.8120    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    1.2160    0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1403    2.0942    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    1.8596   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    0.5117   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5360   -0.3184   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079    0.3838   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    0.6319   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.3341   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -3.5724   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -4.1809   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -3.4534   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -2.0993   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765   -1.1018   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.2896   -0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9090    1.3087    1.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    1.4503    2.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3039    1.0616    1.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6598    0.8515   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9522    2.5785   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782    1.4965   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7753    3.0471   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    2.1163    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.5429   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    0.1222    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -3.0549    0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -2.5176   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -1.5517    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    0.1479    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452    2.0924    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    2.7039    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138    3.1511    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665    1.8460    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    2.1209   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914    2.4946    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.9016   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -1.0679    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -0.4275   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    0.9037   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    1.2223   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -0.4452   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -4.1286   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678   -5.2224   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835   -3.9269   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7924    0.6289    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  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
 15 23  1  0
 23 24  2  0
  9 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
 33  2  1  0
 29  6  1  0
 28  8  1  0
 24 12  1  0
 22 17  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 33 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇N₃O₅

Average Molecular Weight

449.507

Monoisotopic Molecular Weight

449.195070981

IUPAC Name

3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione

Traditional Name

3-(4-{[4-(morpholin-4-ylmethyl)phenyl]methoxy}-1-oxo-3H-isoindol-2-yl)piperidine-2,6-dione

CAS Registry Number

Not Available

SMILES

O=C1N(CC2=C1C=CC=C2OCC1=CC=C(CN2CCOCC2)C=C1)C1CCC(=O)NC1=O

InChI Identifier

InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)

InChI Key

IXZOHGPZAQLIBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Alpha-amino acid or derivatives
Isoindole
Phenol ether
Phenylmethylamine
Piperidinedione
Benzylamine
Aralkylamine
Alkyl aryl ether
Piperidinone
Delta-lactam
Benzenoid
Monocyclic benzene moiety
Piperidine
Oxazinane
Morpholine
Tertiary carboxylic acid amide
Dicarboximide
Carboxylic acid imide
Carboxylic acid imide, n-unsubstituted
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Lactam
Ether
Azacycle
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.07	ALOGPS
logP	1.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	6.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.29 m³·mol⁻¹	ChemAxon
Polarizability	47.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.666	30932474
DeepCCS	[M-H]-	206.308	30932474
DeepCCS	[M-2H]-	240.36	30932474
DeepCCS	[M+Na]+	215.588	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iberdomide	O=C1N(CC2=C1C=CC=C2OCC1=CC=C(CN2CCOCC2)C=C1)C1CCC(=O)NC1=O	4870.9	Standard polar	33892256
Iberdomide	O=C1N(CC2=C1C=CC=C2OCC1=CC=C(CN2CCOCC2)C=C1)C1CCC(=O)NC1=O	3835.0	Standard non polar	33892256
Iberdomide	O=C1N(CC2=C1C=CC=C2OCC1=CC=C(CN2CCOCC2)C=C1)C1CCC(=O)NC1=O	4169.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Iberdomide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC(N2CC3=C(OCC4=CC=C(CN5CCOCC5)C=C4)C=CC=C3C2=O)C1=O	3809.7	Semi standard non polar	33892256
Iberdomide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC(N2CC3=C(OCC4=CC=C(CN5CCOCC5)C=C4)C=CC=C3C2=O)C1=O	3538.6	Standard non polar	33892256
Iberdomide,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC(N2CC3=C(OCC4=CC=C(CN5CCOCC5)C=C4)C=CC=C3C2=O)C1=O	5069.7	Standard polar	33892256
Iberdomide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC(N2CC3=C(OCC4=CC=C(CN5CCOCC5)C=C4)C=CC=C3C2=O)C1=O	4031.0	Semi standard non polar	33892256
Iberdomide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC(N2CC3=C(OCC4=CC=C(CN5CCOCC5)C=C4)C=CC=C3C2=O)C1=O	3751.3	Standard non polar	33892256
Iberdomide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC(N2CC3=C(OCC4=CC=C(CN5CCOCC5)C=C4)C=CC=C3C2=O)C1=O	5096.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Iberdomide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-3958800000-d02c0f96916a75ab8707	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Iberdomide 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 - Iberdomide 10V, Positive-QTOF	splash10-0f79-0209400000-f05acbea099832de8297	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberdomide 20V, Positive-QTOF	splash10-0zfr-0416900000-8ddf13e236d8ea40f0d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberdomide 40V, Positive-QTOF	splash10-0a6s-2944200000-3c559544062b1c2011ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberdomide 10V, Negative-QTOF	splash10-0002-0020900000-6d96fadedeef56ed6696	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberdomide 20V, Negative-QTOF	splash10-052k-2104900000-7938e11390db00f58be2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iberdomide 40V, Negative-QTOF	splash10-0036-9506700000-06ae8121e70b1363bb3a	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

37997050

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53328043

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 Iberdomide (HMDB0253324)

MOL for HMDB0253324 (Iberdomide)

3D MOL for HMDB0253324 (Iberdomide)

3D SDF for HMDB0253324 (Iberdomide)

3D-SDF for HMDB0253324 (Iberdomide)

PDB for HMDB0253324 (Iberdomide)

3D PDB for HMDB0253324 (Iberdomide)

SMILES for HMDB0253324 (Iberdomide)

INCHI for HMDB0253324 (Iberdomide)

Structure for HMDB0253324 (Iberdomide)

3D Structure for HMDB0253324 (Iberdomide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra