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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:42:46 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0249209

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-

Description

6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-, also known as 5,11-dihydro-11-ethyl-5-methyl-8-(2-(1-oxido-4-quinolinyl)ethyl)-6H-dipyrido(3,2-b,2',3'-e)(1,4)diazepin-6-one or 5,11-dihydro-emoddo, belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Based on a literature review very few articles have been published on 6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6h-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]- 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

  Mrv1652309112105432D          

 33 37  0  0  0  0            999 V2000
    3.2830   -3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -2.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    2.9707    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5284    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    3.7957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.1785    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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 10 33  1  0  0  0  0
M  CHG  2  25   1  32  -1
M  END

HMDB0249209
     RDKit          3D
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.0213   -3.2538   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.1435    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -0.8349    0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.6615   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -1.8246   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.8843   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -0.7151   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.7842   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.7830    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.8399    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.0365    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    1.1742   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    1.9257   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    1.4997   -0.5764 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.6961    2.2881   -1.0129 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8819    0.3080    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -0.1232    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666   -1.3457    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -2.1097    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -1.7107    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -0.4929    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.4874   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.5464   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    1.8913   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    2.7964   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.3001   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    3.7010    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    1.4897   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    2.2408   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    1.5552   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092    0.1822   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -0.5311   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.1135   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -3.8420    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -2.8098   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -3.9788   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -2.1342    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -2.3153    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -2.8402   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.0117   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -1.7840   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.1667    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.6188    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    1.5744   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    2.8897   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    0.5014   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056   -1.6734    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -3.0663    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -2.3147    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.4013   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    4.2700   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    4.1402    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    3.8771    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    3.3196   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    2.1499   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -0.3498   -0.4682 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  3  1  0
 23  4  1  0
 33 28  1  0
 21 11  1  0
 21 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  CHG  2  14   1  15  -1
M  END

  Mrv1652309112105432D          

 33 37  0  0  0  0            999 V2000
    3.2830   -3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -2.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -2.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    2.9707    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5284    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    2.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9574    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    3.7957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.1785    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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 22 31  1  0  0  0  0
 25 32  1  0  0  0  0
 10 33  1  0  0  0  0
M  CHG  2  25   1  32  -1
M  END
> <DATABASE_ID>
HMDB0249209

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C2=NC=C(CCOC3=CC=[N+]([O-])C4=CC=CC=C34)C=C2C(=O)N(C)C2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3

> <INCHI_KEY>
BEMBRAMZGVDPMH-UHFFFAOYSA-N

> <FORMULA>
C25H23N5O3

> <MOLECULAR_WEIGHT>
441.491

> <EXACT_MASS>
441.180089621

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5388249535809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethoxy)quinolin-1-ium-1-olate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.6440294223333343

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.363953188584844

> <JCHEM_POLAR_SURFACE_AREA>
85.5

> <JCHEM_REFRACTIVITY>
126.40800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethoxy)quinolin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249209
     RDKit          3D
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.0213   -3.2538   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.1435    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -0.8349    0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.6615   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -1.8246   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.8843   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -0.7151   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.7842   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.7830    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.8399    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.0365    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    1.1742   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    1.9257   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    1.4997   -0.5764 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.6961    2.2881   -1.0129 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8819    0.3080    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -0.1232    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666   -1.3457    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -2.1097    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -1.7107    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -0.4929    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.4874   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.5464   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    1.8913   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    2.7964   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.3001   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    3.7010    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    1.4897   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    2.2408   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    1.5552   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092    0.1822   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -0.5311   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.1135   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -3.8420    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -2.8098   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -3.9788   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -2.1342    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -2.3153    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -2.8402   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.0117   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -1.7840   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.1667    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.6188    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    1.5744   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    2.8897   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    0.5014   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056   -1.6734    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -3.0663    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -2.3147    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.4013   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    4.2700   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    4.1402    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    3.8771    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    3.3196   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    2.1499   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -0.3498   -0.4682 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  3  1  0
 23  4  1  0
 33 28  1  0
 21 11  1  0
 21 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  CHG  2  14   1  15  -1
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       6.128  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.657  -6.156   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.314  -4.655   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.813  -4.312   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.144  -2.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.609  -2.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.259  -4.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.409  -5.469   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.945  -5.585   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.813  -1.537   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.314  -1.195   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.657   0.307   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.518  -2.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.852  -1.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.185  -2.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.185  -3.695   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.852  -4.465   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.518  -3.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.519  -1.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.519   0.155   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.853   0.925   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.853   2.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.519   3.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.519   4.775   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      10.853   5.545   0.000  0.00  0.00           N+1
HETATM   26  C   UNK     0      12.186   4.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.520   5.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.854   4.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.854   3.235   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.520   2.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.186   3.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.853   7.085   0.000  0.00  0.00           O-1
HETATM   33  C   UNK     0       1.852  -0.333   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    5   11   33                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13    3                                                  
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   22                                                  
CONECT   32   25                                                            
CONECT   33   10                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0249209
HETATM    1  C1  UNL     1      -4.021  -3.254  -0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.404  -2.143   0.622  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.022  -0.835   0.151  1.00  0.00           N  
HETATM    4  C3  UNL     1      -2.628  -0.662  -0.051  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.939  -1.825  -0.127  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.608  -1.884  -0.316  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.098  -0.715  -0.437  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.570  -0.784  -0.645  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.191  -0.783   0.729  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.557  -0.840   0.721  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.545  -0.037   0.277  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.318   1.174  -0.318  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.412   1.926  -0.738  1.00  0.00           C  
HETATM   14  N3  UNL     1       6.658   1.500  -0.576  1.00  0.00           N1+
HETATM   15  O2  UNL     1       7.696   2.288  -1.013  1.00  0.00           O1-
HETATM   16  C11 UNL     1       6.882   0.308   0.010  1.00  0.00           C  
HETATM   17  C12 UNL     1       8.194  -0.123   0.172  1.00  0.00           C  
HETATM   18  C13 UNL     1       8.467  -1.346   0.772  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.402  -2.110   1.197  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.089  -1.711   1.051  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.865  -0.493   0.451  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.589   0.487  -0.361  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.950   0.546  -0.169  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.504   1.891  -0.115  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.637   2.796  -0.158  1.00  0.00           O  
HETATM   26  N4  UNL     1      -3.863   2.300  -0.022  1.00  0.00           N  
HETATM   27  C20 UNL     1      -4.123   3.701   0.215  1.00  0.00           C  
HETATM   28  C21 UNL     1      -5.053   1.490  -0.134  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.191   2.241  -0.335  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.387   1.555  -0.456  1.00  0.00           C  
HETATM   31  C24 UNL     1      -7.409   0.182  -0.374  1.00  0.00           C  
HETATM   32  N5  UNL     1      -6.280  -0.531  -0.175  1.00  0.00           N  
HETATM   33  C25 UNL     1      -5.082   0.114  -0.052  1.00  0.00           C  
HETATM   34  H1  UNL     1      -3.179  -3.842   0.092  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.757  -2.810  -1.302  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.877  -3.979  -0.436  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.492  -2.134   0.817  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.931  -2.315   1.633  1.00  0.00           H  
HETATM   39  H6  UNL     1      -0.096  -2.840  -0.371  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.919   0.012  -1.291  1.00  0.00           H  
HETATM   41  H8  UNL     1       1.782  -1.784  -1.126  1.00  0.00           H  
HETATM   42  H9  UNL     1       1.891   0.167   1.280  1.00  0.00           H  
HETATM   43  H10 UNL     1       1.751  -1.619   1.348  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.339   1.574  -0.459  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.196   2.890  -1.211  1.00  0.00           H  
HETATM   46  H13 UNL     1       9.003   0.501  -0.173  1.00  0.00           H  
HETATM   47  H14 UNL     1       9.506  -1.673   0.893  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.590  -3.066   1.667  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.249  -2.315   1.387  1.00  0.00           H  
HETATM   50  H17 UNL     1      -0.049   1.401  -0.455  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.363   4.270  -0.695  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.148   4.140   0.582  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.828   3.877   1.057  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.138   3.320  -0.396  1.00  0.00           H  
HETATM   55  H22 UNL     1      -8.275   2.150  -0.614  1.00  0.00           H  
HETATM   56  H23 UNL     1      -8.347  -0.350  -0.468  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   33
CONECT    4    5    5   23
CONECT    5    6
CONECT    6    7    7   39
CONECT    7    8   22
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11
CONECT   11   12   12   21
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   16
CONECT   16   17   17   21
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   22   23   23   50
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28
CONECT   27   51   52   53
CONECT   28   29   29   33
CONECT   29   30   54
CONECT   30   31   31   55
CONECT   31   32   56
CONECT   32   33   33
END

HMDB0249209
     RDKit          3D
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -4.0213   -3.2538   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.1435    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221   -0.8349    0.1511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.6615   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -1.8246   -0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.8843   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979   -0.7151   -0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -0.7842   -0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.7830    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5567   -0.8399    0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -0.0365    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    1.1742   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    1.9257   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    1.4997   -0.5764 N   0  0  0  0  0  4  0  0  0  0  0  0
    7.6961    2.2881   -1.0129 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.8819    0.3080    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943   -0.1232    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666   -1.3457    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -2.1097    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -1.7107    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652   -0.4929    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.4874   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.5464   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    1.8913   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372    2.7964   -0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.3001   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    3.7010    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    1.4897   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910    2.2408   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3875    1.5552   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092    0.1822   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2798   -0.5311   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.1135   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -3.8420    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -2.8098   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -3.9788   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   -2.1342    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -2.3153    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -2.8402   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.0117   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -1.7840   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    0.1667    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -1.6188    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    1.5744   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961    2.8897   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    0.5014   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056   -1.6734    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -3.0663    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -2.3147    1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    1.4013   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630    4.2700   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    4.1402    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    3.8771    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1384    3.3196   -0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2749    2.1499   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3466   -0.3498   -0.4682 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33  3  1  0
 23  4  1  0
 33 28  1  0
 21 11  1  0
 21 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 12 44  1  0
 13 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
M  CHG  2  14   1  15  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,11-Dihydro-11-ethyl-5-methyl-8-(2-(1-oxido-4-quinolinyl)ethyl)-6H-dipyrido(3,2-b,2',3'-e)(1,4)diazepin-6-one	HMDB
5,11-Dihydro-emoddo	HMDB
11-Ethyl-5,11-dihydro-5-methyl-8-(2-(1-oxido-4-quinolinyl)ethyl)-6H-dipyrido(3,2-b,2',3'-e)(1,4)diazepin-6-one	HMDB
BILR 355	HMDB
BILR355	HMDB

Chemical Formula

C₂₅H₂₃N₅O₃

Average Molecular Weight

441.491

Monoisotopic Molecular Weight

441.180089621

IUPAC Name

4-(2-{2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethoxy)quinolin-1-ium-1-olate

Traditional Name

4-(2-{2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl}ethoxy)quinolin-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

CCN1C2=NC=C(CCOC3=CC=[N+]([O-])C4=CC=CC=C34)C=C2C(=O)N(C)C2=C1N=CC=C2

InChI Identifier

InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3

InChI Key

BEMBRAMZGVDPMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkyldiarylamines

Alternative Parents

Substituents

Alkyldiarylamine
Pyrido-para-diazepine
Quinoline
Para-diazepine
Alkyl aryl ether
Pyridine
Pyridinium
Imidolactam
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Endogenous

Endogenous (HMDB: HMDB0249209)

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.47	ALOGPS
logP	2.64	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	3.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.41 m³·mol⁻¹	ChemAxon
Polarizability	46.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	218.336	30932474
DeepCCS	[M+Na]+	193.772	30932474
AllCCS	[M+H]+	206.8	32859911
AllCCS	[M+H-H2O]+	204.5	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.6	32859911
AllCCS	[M-H]-	202.6	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	202.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-	CCN1C2=NC=C(CCOC3=CC=[N+]([O-])C4=CC=CC=C34)C=C2C(=O)N(C)C2=C1N=CC=C2	5200.5	Standard polar	33892256
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-	CCN1C2=NC=C(CCOC3=CC=[N+]([O-])C4=CC=CC=C34)C=C2C(=O)N(C)C2=C1N=CC=C2	3773.9	Standard non polar	33892256
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-	CCN1C2=NC=C(CCOC3=CC=[N+]([O-])C4=CC=CC=C34)C=C2C(=O)N(C)C2=C1N=CC=C2	4575.8	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 - 6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]- GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0843900000-54dbadc5dcef74a61cc9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2279843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3010663

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 6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]- (HMDB0249209)

MOL for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

3D MOL for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

3D SDF for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

3D-SDF for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

PDB for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

3D PDB for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

SMILES for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

INCHI for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

Structure for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

3D Structure for HMDB0249209 (6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-8-[2-[(1-oxido-4-quinolinyl)oxy]ethyl]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra