Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:39:16 UTC

Update Date

2021-09-26 23:07:15 UTC

HMDB ID

HMDB0253796

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

Description

3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review very few articles have been published on 3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-{1-[6,7-diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112114392D          

 42 47  0  0  0  0            999 V2000
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0253796
     RDKit          3D
3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dime...
 80 85  0  0  0  0  0  0  0  0999 V2000
   -7.0913   -3.2121   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -4.0159    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -3.9601    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -2.8203    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -1.5710    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.4384    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.7897    1.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.9102    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    3.1988    1.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    4.3455    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    5.6467    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    5.5312    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501    4.6933    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    3.2751    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.7722    0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.5714    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    0.4615    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.0340    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.4350    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.8093    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.6423    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.4975   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.5540    0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -0.5853   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -1.7894   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -1.8235   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468   -3.1328   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1869   -0.6865   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    0.5382   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    0.5679   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    1.7373   -0.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    2.9371   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.7849   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    2.9187   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.5578   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.7539   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.5427    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.7968    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -2.9131    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -4.1697    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -4.3709   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -3.6973   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -2.7041   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7829   -2.4662    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6599   -3.9143   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397   -5.0370    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -3.5682    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -1.4179    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    4.2767    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    4.3181    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    6.1524    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    6.3461    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    4.8854    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335    4.7818    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    3.0745    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    2.5330    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.8528    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.8338    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.1847    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.7971    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    1.4961    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -2.7043   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   -3.5398   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478   -3.0588   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -3.8730   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -0.7623   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    1.4506   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    2.7846   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    3.8258   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    3.1402   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.7396   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    2.5432   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -0.1905   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    1.3773   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.8596    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -5.4541   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.9774    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -3.0092   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -3.1699   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -4.5205   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 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  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 20 35  1  0
 35 36  1  0
 16 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 39  4  1  0
 37  6  1  0
 14  9  1  0
 36 17  1  0
 33 21  1  0
 30 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  5 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 42 79  1  0
 42 80  1  0
M  END


  Mrv1652309112114392D          

 42 47  0  0  0  0            999 V2000
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253796

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(OCC)C=C2C(=C1)N=C(N=C2N1CCC(CC1)N1C(=O)N(C)C2=C(C=C(C)C=C2)C1=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N6O5/c1-5-41-26-18-22-24(19-27(26)42-6-2)32-30(36-13-15-40-16-14-36)33-28(22)35-11-9-21(10-12-35)37-29(38)23-17-20(3)7-8-25(23)34(4)31(37)39/h7-8,17-19,21H,5-6,9-16H2,1-4H3

> <INCHI_KEY>
MXOWYPVUVPQDNZ-UHFFFAOYSA-N

> <FORMULA>
C31H38N6O5

> <MOLECULAR_WEIGHT>
574.682

> <EXACT_MASS>
574.290368348

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41286654529716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-[6,7-diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.278914496666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.945300400737709

> <JCHEM_POLAR_SURFACE_AREA>
100.57000000000001

> <JCHEM_REFRACTIVITY>
161.70819999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-[6,7-diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethylquinazoline-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253796
     RDKit          3D
3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dime...
 80 85  0  0  0  0  0  0  0  0999 V2000
   -7.0913   -3.2121   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -4.0159    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -3.9601    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -2.8203    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -1.5710    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.4384    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.7897    1.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.9102    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    3.1988    1.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    4.3455    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    5.6467    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    5.5312    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501    4.6933    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    3.2751    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.7722    0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.5714    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    0.4615    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.0340    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.4350    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.8093    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.6423    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.4975   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.5540    0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -0.5853   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -1.7894   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -1.8235   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468   -3.1328   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1869   -0.6865   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    0.5382   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    0.5679   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    1.7373   -0.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    2.9371   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.7849   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    2.9187   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.5578   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.7539   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.5427    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.7968    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -2.9131    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -4.1697    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -4.3709   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -3.6973   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -2.7041   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7829   -2.4662    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6599   -3.9143   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397   -5.0370    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -3.5682    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -1.4179    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    4.2767    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    4.3181    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    6.1524    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    6.3461    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    4.8854    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335    4.7818    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    3.0745    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    2.5330    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.8528    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.8338    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.1847    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.7971    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    1.4961    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -2.7043   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   -3.5398   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478   -3.0588   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -3.8730   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -0.7623   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    1.4506   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    2.7846   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    3.8258   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    3.1402   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.7396   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    2.5432   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -0.1905   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    1.3773   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.8596    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -5.4541   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.9774    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -3.0092   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -3.1699   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -4.5205   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 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  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 20 35  1  0
 35 36  1  0
 16 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 39  4  1  0
 37  6  1  0
 14  9  1  0
 36 17  1  0
 33 21  1  0
 30 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  5 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 42 79  1  0
 42 80  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     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -8.002  -9.240   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   37                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33                                                            
CONECT   36   30   37   39                                                  
CONECT   37   36   26   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40    5   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0253796
HETATM    1  C1  UNL     1      -7.091  -3.212  -0.326  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.353  -4.016   0.705  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.951  -3.960   0.537  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.203  -2.820   0.578  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.742  -1.571   0.795  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.957  -0.438   0.831  1.00  0.00           C  
HETATM    7  N1  UNL     1      -4.455   0.790   1.028  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.711   1.910   1.056  1.00  0.00           C  
HETATM    9  N2  UNL     1      -4.302   3.199   1.271  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.445   4.346   1.337  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.185   5.647   1.256  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.501   5.531   0.835  1.00  0.00           O  
HETATM   13  C9  UNL     1      -6.150   4.693   1.776  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.742   3.275   1.409  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.388   1.772   0.873  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.774   0.571   0.665  1.00  0.00           C  
HETATM   17  N4  UNL     1      -0.386   0.462   0.514  1.00  0.00           N  
HETATM   18  C12 UNL     1       0.433   0.034   1.621  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.796  -0.435   1.082  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.461   0.809   0.571  1.00  0.00           C  
HETATM   21  N5  UNL     1       3.763   0.642   0.021  1.00  0.00           N  
HETATM   22  C15 UNL     1       4.432  -0.498  -0.126  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.872  -1.554   0.256  1.00  0.00           O  
HETATM   24  C16 UNL     1       5.676  -0.585  -0.660  1.00  0.00           C  
HETATM   25  C17 UNL     1       6.303  -1.789  -0.781  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.565  -1.824  -1.330  1.00  0.00           C  
HETATM   27  C19 UNL     1       8.247  -3.133  -1.460  1.00  0.00           C  
HETATM   28  C20 UNL     1       8.187  -0.686  -1.748  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.559   0.538  -1.629  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.298   0.568  -1.080  1.00  0.00           C  
HETATM   31  N6  UNL     1       5.614   1.737  -0.930  1.00  0.00           N  
HETATM   32  C23 UNL     1       6.306   2.937  -1.389  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.383   1.785  -0.397  1.00  0.00           C  
HETATM   34  O4  UNL     1       3.835   2.919  -0.302  1.00  0.00           O  
HETATM   35  C25 UNL     1       1.549   1.558  -0.394  1.00  0.00           C  
HETATM   36  C26 UNL     1       0.311   0.754  -0.728  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.570  -0.543   0.643  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.017  -1.797   0.423  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.831  -2.913   0.393  1.00  0.00           C  
HETATM   40  O5  UNL     1      -2.325  -4.170   0.177  1.00  0.00           O  
HETATM   41  C30 UNL     1      -0.953  -4.371  -0.044  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.415  -3.697  -1.274  1.00  0.00           C  
HETATM   43  H1  UNL     1      -6.365  -2.704  -1.000  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.783  -2.466   0.066  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.660  -3.914  -0.979  1.00  0.00           H  
HETATM   46  H4  UNL     1      -6.740  -5.037   0.740  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.569  -3.568   1.718  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.809  -1.418   0.950  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.683   4.277   0.554  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.934   4.318   2.344  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.226   6.152   2.259  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.664   6.346   0.567  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.721   4.885   2.776  1.00  0.00           H  
HETATM   54  H12 UNL     1      -7.234   4.782   1.753  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.162   3.075   0.381  1.00  0.00           H  
HETATM   56  H14 UNL     1      -6.086   2.533   2.128  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.589   0.853   2.363  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.023  -0.834   2.109  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.572  -1.185   0.325  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.354  -0.797   1.949  1.00  0.00           H  
HETATM   61  H19 UNL     1       2.569   1.496   1.465  1.00  0.00           H  
HETATM   62  H20 UNL     1       5.828  -2.704  -0.456  1.00  0.00           H  
HETATM   63  H21 UNL     1       8.054  -3.540  -2.486  1.00  0.00           H  
HETATM   64  H22 UNL     1       9.348  -3.059  -1.350  1.00  0.00           H  
HETATM   65  H23 UNL     1       7.882  -3.873  -0.750  1.00  0.00           H  
HETATM   66  H24 UNL     1       9.191  -0.762  -2.177  1.00  0.00           H  
HETATM   67  H25 UNL     1       8.031   1.451  -1.951  1.00  0.00           H  
HETATM   68  H26 UNL     1       6.575   2.785  -2.452  1.00  0.00           H  
HETATM   69  H27 UNL     1       5.625   3.826  -1.309  1.00  0.00           H  
HETATM   70  H28 UNL     1       7.164   3.140  -0.729  1.00  0.00           H  
HETATM   71  H29 UNL     1       2.076   1.740  -1.374  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.251   2.543  -0.031  1.00  0.00           H  
HETATM   73  H31 UNL     1       0.636  -0.190  -1.191  1.00  0.00           H  
HETATM   74  H32 UNL     1      -0.313   1.377  -1.393  1.00  0.00           H  
HETATM   75  H33 UNL     1      -0.967  -1.860   0.278  1.00  0.00           H  
HETATM   76  H34 UNL     1      -0.687  -5.454  -0.074  1.00  0.00           H  
HETATM   77  H35 UNL     1      -0.374  -3.977   0.839  1.00  0.00           H  
HETATM   78  H36 UNL     1      -1.157  -3.009  -1.758  1.00  0.00           H  
HETATM   79  H37 UNL     1       0.505  -3.170  -1.034  1.00  0.00           H  
HETATM   80  H38 UNL     1      -0.233  -4.521  -2.038  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4
CONECT    4    5    5   39
CONECT    5    6   48
CONECT    6    7    7   37
CONECT    7    8
CONECT    8    9   15   15
CONECT    9   10   14
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13
CONECT   13   14   53   54
CONECT   14   55   56
CONECT   15   16
CONECT   16   17   37   37
CONECT   17   18   36
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   35   61
CONECT   21   22   33
CONECT   22   23   23   24
CONECT   24   25   25   30
CONECT   25   26   62
CONECT   26   27   28   28
CONECT   27   63   64   65
CONECT   28   29   66
CONECT   29   30   30   67
CONECT   30   31
CONECT   31   32   33
CONECT   32   68   69   70
CONECT   33   34   34
CONECT   35   36   71   72
CONECT   36   73   74
CONECT   37   38
CONECT   38   39   39   75
CONECT   39   40
CONECT   40   41
CONECT   41   42   76   77
CONECT   42   78   79   80
END

HMDB0253796
     RDKit          3D
3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dime...
 80 85  0  0  0  0  0  0  0  0999 V2000
   -7.0913   -3.2121   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534   -4.0159    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -3.9601    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -2.8203    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419   -1.5710    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -0.4384    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.7897    1.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    1.9102    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    3.1988    1.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    4.3455    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    5.6467    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    5.5312    0.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501    4.6933    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    3.2751    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    1.7722    0.8733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.5714    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    0.4615    0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.0340    1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.4350    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613    0.8093    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    0.6423    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.4975   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718   -1.5540    0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -0.5853   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033   -1.7894   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -1.8235   -1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468   -3.1328   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1869   -0.6865   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5595    0.5382   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983    0.5679   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    1.7373   -0.9304 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    2.9371   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3829    1.7849   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    2.9187   -0.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    1.5578   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    0.7539   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.5427    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.7968    0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -2.9131    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -4.1697    0.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -4.3709   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -3.6973   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646   -2.7041   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7829   -2.4662    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6599   -3.9143   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397   -5.0370    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -3.5682    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088   -1.4179    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    4.2767    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    4.3181    2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    6.1524    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    6.3461    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    4.8854    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335    4.7818    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    3.0745    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860    2.5330    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.8528    2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.8338    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725   -1.1847    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544   -0.7971    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    1.4961    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275   -2.7043   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   -3.5398   -2.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478   -3.0588   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817   -3.8730   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910   -0.7623   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    1.4506   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    2.7846   -2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    3.8258   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    3.1402   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.7396   -1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    2.5432   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -0.1905   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    1.3773   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -1.8596    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -5.4541   -0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.9774    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575   -3.0092   -1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -3.1699   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -4.5205   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 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  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 20 35  1  0
 35 36  1  0
 16 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 39  4  1  0
 37  6  1  0
 14  9  1  0
 36 17  1  0
 33 21  1  0
 30 24  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  5 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 36 73  1  0
 36 74  1  0
 38 75  1  0
 41 76  1  0
 41 77  1  0
 42 78  1  0
 42 79  1  0
 42 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1-(6,7-Diethoxy-2-morpholinoquinazolin-4-yl)piperidin-4-yl)-1,6-dimethyl-2,4-(1H,3H)-quinazolinedione	MeSH

Chemical Formula

C₃₁H₃₈N₆O₅

Average Molecular Weight

574.682

Monoisotopic Molecular Weight

574.290368348

IUPAC Name

3-{1-[6,7-diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione

Traditional Name

3-{1-[6,7-diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethylquinazoline-2,4-dione

CAS Registry Number

Not Available

SMILES

CCOC1=C(OCC)C=C2C(=C1)N=C(N=C2N1CCC(CC1)N1C(=O)N(C)C2=C(C=C(C)C=C2)C1=O)N1CCOCC1

InChI Identifier

InChI=1S/C31H38N6O5/c1-5-41-26-18-22-24(19-27(26)42-6-2)32-30(36-13-15-40-16-14-36)33-28(22)35-11-9-21(10-12-35)37-29(38)23-17-20(3)7-8-25(23)34(4)31(37)39/h7-8,17-19,21H,5-6,9-16H2,1-4H3

InChI Key

MXOWYPVUVPQDNZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolinamines

Alternative Parents

Substituents

Quinazolinamine
Phenol ether
Dialkylarylamine
Alkyl aryl ether
Aminopyrimidine
Pyrimidone
Morpholine
Oxazinane
Piperidine
Pyrimidine
Benzenoid
Imidolactam
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Amine
Organooxygen compound
Organonitrogen 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	4.21	ALOGPS
logP	4.28	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.71 m³·mol⁻¹	ChemAxon
Polarizability	64.41 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	225.658	30932474
DeepCCS	[M-H]-	223.623	30932474
DeepCCS	[M-2H]-	256.862	30932474
DeepCCS	[M+Na]+	231.571	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione	CCOC1=C(OCC)C=C2C(=C1)N=C(N=C2N1CCC(CC1)N1C(=O)N(C)C2=C(C=C(C)C=C2)C1=O)N1CCOCC1	4637.9	Standard polar	33892256
3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione	CCOC1=C(OCC)C=C2C(=C1)N=C(N=C2N1CCC(CC1)N1C(=O)N(C)C2=C(C=C(C)C=C2)C1=O)N1CCOCC1	4489.3	Standard non polar	33892256
3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione	CCOC1=C(OCC)C=C2C(=C1)N=C(N=C2N1CCC(CC1)N1C(=O)N(C)C2=C(C=C(C)C=C2)C1=O)N1CCOCC1	5257.4	Semi standard non polar	33892256

Spectra

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

8114449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9938824

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 3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione (HMDB0253796)

MOL for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

3D MOL for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

3D SDF for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

3D-SDF for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

PDB for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

3D PDB for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

SMILES for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

INCHI for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

Structure for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

3D Structure for HMDB0253796 (3-{1-[6,7-Diethoxy-2-(morpholin-4-yl)quinazolin-4-yl]piperidin-4-yl}-1,6-dimethyl-1,2,3,4-tetrahydroquinazoline-2,4-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized