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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:52:06 UTC

Update Date

2021-09-26 22:50:46 UTC

HMDB ID

HMDB0243618

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-

Description

3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-, also known as 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-3H-pyrido(1,2-c)pyrimidin-3-one or actisomide, belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3h-pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 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

  Mrv1652309102122522D          

 27 29  0  0  0  0            999 V2000
   -2.4236   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0243618
     RDKit          3D
3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,...
 62 64  0  0  0  0  0  0  0  0999 V2000
    3.4295   -1.8602   -2.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.9049   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.2202   -2.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.6847   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.4518   -2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.8065   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.8610   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.3554   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.3296   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -1.4758   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -2.7810   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.6252   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.2486    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.4004    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    0.4099    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    2.1340   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    3.0015    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    4.2436    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    4.6134    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    3.7662   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    2.5488   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -0.3230    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.0600    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -1.3537    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -1.7336    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.8288    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -0.6947   -0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -2.9025   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.6669   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -1.7910   -3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    1.7713   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    1.0234    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.3053   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.3817   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   -1.3703   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -2.6904    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -3.2932   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -3.4450   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -2.1376   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.6141   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -2.1700   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    1.3111    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.8311    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -1.1378    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.4025    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    1.2976    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.5219   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -0.4809    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    2.7810    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.9017    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    5.5866    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    4.0906   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.8810   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.2245    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.8001    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    0.0771    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.3327    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -2.1505    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -2.8091    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -1.5779    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.1819    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.1386   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
M  END

  Mrv1652309102122522D          

 27 29  0  0  0  0            999 V2000
   -2.4236   -1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  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  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243618

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(CCC1(C2CCCCN2C(C)=NC1=O)C1=CC=CC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3

> <INCHI_KEY>
QAHRRCMLXFLZTF-UHFFFAOYSA-N

> <FORMULA>
C23H35N3O

> <MOLECULAR_WEIGHT>
369.553

> <EXACT_MASS>
369.278012759

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.65290260029918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[bis(propan-2-yl)amino]ethyl}-1-methyl-4-phenyl-3H,4H,4aH,5H,6H,7H,8H-pyrido[1,2-c]pyrimidin-3-one

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.460312354666665

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.631763372151292

> <JCHEM_POLAR_SURFACE_AREA>
35.910000000000004

> <JCHEM_REFRACTIVITY>
111.79460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(diisopropylamino)ethyl]-1-methyl-4-phenyl-4aH,5H,6H,7H,8H-pyrido[1,2-c]pyrimidin-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243618
     RDKit          3D
3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,...
 62 64  0  0  0  0  0  0  0  0999 V2000
    3.4295   -1.8602   -2.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.9049   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.2202   -2.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.6847   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.4518   -2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.8065   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.8610   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.3554   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.3296   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -1.4758   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -2.7810   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.6252   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.2486    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.4004    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    0.4099    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    2.1340   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    3.0015    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    4.2436    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    4.6134    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    3.7662   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    2.5488   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -0.3230    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.0600    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -1.3537    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -1.7336    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.8288    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -0.6947   -0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -2.9025   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.6669   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -1.7910   -3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    1.7713   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    1.0234    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.3053   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.3817   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   -1.3703   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -2.6904    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -3.2932   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -3.4450   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -2.1376   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.6141   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -2.1700   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    1.3111    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.8311    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -1.1378    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.4025    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    1.2976    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.5219   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -0.4809    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    2.7810    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.9017    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    5.5866    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    4.0906   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.8810   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.2245    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.8001    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    0.0771    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.3327    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -2.1505    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -2.8091    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -1.5779    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.1819    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.1386   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.524  -2.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.985  -2.558   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.262  -3.918   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.723  -3.972   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -5.331   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.093  -2.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.630  -1.306   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.169  -1.252   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.892   0.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.076   1.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.537   1.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.186   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.427  -3.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.427  -4.976   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.760  -5.746   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.760  -7.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.094  -8.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.427  -8.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.094  -4.976   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.094  -3.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.428  -5.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.477  -1.991   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.585  -0.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.969   0.221   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.246  -0.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.138  -2.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.754  -2.852   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13   22                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    6   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0243618
HETATM    1  C1  UNL     1       3.429  -1.860  -2.622  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.506  -0.905  -1.987  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.604  -0.220  -2.628  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.743   0.685  -1.973  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.010   1.452  -2.621  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.654   0.807  -0.468  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.812   0.861  -0.165  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.521  -0.355  -0.658  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.931  -0.330  -0.421  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.614  -1.476  -0.910  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.208  -2.781  -0.267  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.242  -1.625  -2.392  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.381   0.249   0.782  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.960  -0.400   2.055  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.890   0.410   0.799  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.302   2.134  -0.168  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.738   3.002   0.732  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.324   4.244   1.011  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.480   4.613   0.382  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.064   3.766  -0.521  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.466   2.549  -0.776  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.369  -0.323   0.144  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.787  -0.060   1.591  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.386  -1.354   2.109  1.00  0.00           C  
HETATM   25  C22 UNL     1       3.628  -1.734   1.359  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.792  -0.829   0.143  1.00  0.00           C  
HETATM   27  N3  UNL     1       2.581  -0.695  -0.593  1.00  0.00           N  
HETATM   28  H1  UNL     1       3.097  -2.903  -2.364  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.486  -1.667  -2.434  1.00  0.00           H  
HETATM   30  H3  UNL     1       3.287  -1.791  -3.738  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.210   1.771  -0.658  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.999   1.023   0.925  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.149  -1.305  -0.224  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.374  -0.382  -1.778  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.721  -1.370  -0.901  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.888  -2.690   0.778  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.378  -3.293  -0.817  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.104  -3.445  -0.282  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.262  -2.138  -2.495  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.129  -0.614  -2.788  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.060  -2.170  -2.878  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.995   1.311   0.802  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.945  -0.831   2.053  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.713  -1.138   2.436  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.942   0.403   2.853  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.229   1.298   1.348  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.202   0.522  -0.269  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.407  -0.481   1.171  1.00  0.00           H  
HETATM   49  H22 UNL     1      -0.169   2.781   1.266  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.831   4.902   1.741  1.00  0.00           H  
HETATM   51  H24 UNL     1       2.960   5.587   0.583  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.977   4.091  -0.999  1.00  0.00           H  
HETATM   53  H26 UNL     1       2.940   1.881  -1.497  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.757  -1.224   0.175  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.460   0.800   1.689  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.834   0.077   2.181  1.00  0.00           H  
HETATM   57  H30 UNL     1       2.533  -1.333   3.211  1.00  0.00           H  
HETATM   58  H31 UNL     1       1.622  -2.151   1.878  1.00  0.00           H  
HETATM   59  H32 UNL     1       3.611  -2.809   1.038  1.00  0.00           H  
HETATM   60  H33 UNL     1       4.495  -1.578   2.054  1.00  0.00           H  
HETATM   61  H34 UNL     1       4.046   0.182   0.566  1.00  0.00           H  
HETATM   62  H35 UNL     1       4.661  -1.139  -0.461  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   16   22
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   13
CONECT   10   11   12   35
CONECT   11   36   37   38
CONECT   12   39   40   41
CONECT   13   14   15   42
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17   17   21
CONECT   17   18   49
CONECT   18   19   19   50
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   53
CONECT   22   23   27   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26   59   60
CONECT   26   27   61   62
END

HMDB0243618
     RDKit          3D
3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,...
 62 64  0  0  0  0  0  0  0  0999 V2000
    3.4295   -1.8602   -2.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.9049   -1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.2202   -2.6283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.6847   -1.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    1.4518   -2.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.8065   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.8610   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.3554   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.3296   -0.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -1.4758   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -2.7810   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -1.6252   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.2486    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -0.4004    2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    0.4099    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    2.1340   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    3.0015    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    4.2436    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    4.6134    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    3.7662   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    2.5488   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690   -0.3230    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.0600    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -1.3537    2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -1.7336    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -0.8288    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -0.6947   -0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0970   -2.9025   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856   -1.6669   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -1.7910   -3.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    1.7713   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    1.0234    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492   -1.3053   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.3817   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   -1.3703   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -2.6904    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783   -3.2932   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -3.4450   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -2.1376   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.6141   -2.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -2.1700   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    1.3111    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.8311    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134   -1.1378    2.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.4025    2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2288    1.2976    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2018    0.5219   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -0.4809    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693    2.7810    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    4.9017    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    5.5866    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772    4.0906   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.8810   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -1.2245    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    0.8001    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    0.0771    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -1.3327    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -2.1505    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -2.8091    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -1.5779    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.1819    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606   -1.1386   -0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  9 13  1  0
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 13 15  1  0
  6 16  1  0
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 17 18  1  0
 18 19  2  0
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 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
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 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-(Bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-3H-pyrido(1,2-c)pyrimidin-3-one	MeSH
Actisomide	MeSH

Chemical Formula

C₂₃H₃₅N₃O

Average Molecular Weight

369.553

Monoisotopic Molecular Weight

369.278012759

IUPAC Name

4-{2-[bis(propan-2-yl)amino]ethyl}-1-methyl-4-phenyl-3H,4H,4aH,5H,6H,7H,8H-pyrido[1,2-c]pyrimidin-3-one

Traditional Name

4-[2-(diisopropylamino)ethyl]-1-methyl-4-phenyl-4aH,5H,6H,7H,8H-pyrido[1,2-c]pyrimidin-3-one

CAS Registry Number

Not Available

SMILES

CC(C)N(CCC1(C2CCCCN2C(C)=NC1=O)C1=CC=CC=C1)C(C)C

InChI Identifier

InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3

InChI Key

QAHRRCMLXFLZTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Pyridopyrimidine
Aralkylamine
Pyrimidone
Monocyclic benzene moiety
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Piperidine
Pyridine
Benzenoid
Pyrimidine
Amino acid or derivatives
N-acylimine
Tertiary aliphatic amine
Tertiary amine
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Amine
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	4.41	ALOGPS
logP	3.46	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.79 m³·mol⁻¹	ChemAxon
Polarizability	43.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.357	30932474
DeepCCS	[M-H]-	189.904	30932474
DeepCCS	[M-2H]-	224.302	30932474
DeepCCS	[M+Na]+	199.815	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-	CC(C)N(CCC1(C2CCCCN2C(C)=NC1=O)C1=CC=CC=C1)C(C)C	2661.5	Standard non polar	33892256
3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-	CC(C)N(CCC1(C2CCCCN2C(C)=NC1=O)C1=CC=CC=C1)C(C)C	2661.6	Standard non polar	33892256
3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-	CC(C)N(CCC1(C2CCCCN2C(C)=NC1=O)C1=CC=CC=C1)C(C)C	2796.5	Semi standard non polar	33892256
3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-	CC(C)N(CCC1(C2CCCCN2C(C)=NC1=O)C1=CC=CC=C1)C(C)C	2796.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-6449000000-2a52a2936a10bb47562b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 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 - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 10V, Positive-QTOF	splash10-00xr-0059000000-d060e666bca02b246b24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 20V, Positive-QTOF	splash10-014i-0092000000-d4637828f9b722aff1f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 40V, Positive-QTOF	splash10-001l-9661000000-14c0f5d3d7dee3eb39af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 10V, Negative-QTOF	splash10-014i-0009000000-6235721bbdf901c0ebdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 20V, Negative-QTOF	splash10-014i-0029000000-1dcb095d97a691042315	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- 40V, Negative-QTOF	splash10-001i-9850000000-2295ae852168dd04de32	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

14728164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13526585

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 3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)- (HMDB0243618)

MOL for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

3D MOL for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

3D SDF for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

3D-SDF for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

PDB for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

3D PDB for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

SMILES for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

INCHI for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

Structure for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

3D Structure for HMDB0243618 (3H-Pyrido(1,2-c)pyrimidin-3-one, 4-(2-(bis(1-methylethyl)amino)ethyl)-4,4a,5,6,7,8-hexahydro-1-methyl-4-phenyl-, trans-(+-)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra