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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:31:59 UTC

Update Date

2021-09-26 23:13:57 UTC

HMDB ID

HMDB0257521

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide

Description

N-{4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl}quinoline-4-carboxamide belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups. Based on a literature review very few articles have been published on N-{4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl}quinoline-4-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-[2-(6-cyano-3,4-dihydro-1h-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide 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


  Mrv1652309112120322D          

 33 37  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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 O   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
    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 N   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -1.2375    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 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
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  3  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0257521
     RDKit          3D
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4...
 63 67  0  0  0  0  0  0  0  0999 V2000
  -11.3004    0.1089   -0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1923   -0.1546   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8183   -0.4701    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006   -1.7278    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403   -1.9401    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.9292    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    0.3185    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8993    0.5690   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    1.3565    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.8007   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.5331   -0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.8811   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.1640    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.6158    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.2884   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.2532   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.9863   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.7002    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    1.4487   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    2.3501   -1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900    1.3363   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    2.5045   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    2.4987   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.3395    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    0.1959    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191   -1.0062    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -2.2159    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -2.2437   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -1.0576   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.1543   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.2784    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -0.0043    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -1.0742    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6334    0.7640   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1537   -1.0546   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -1.1626   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.2192   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    1.8083   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.0278    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.4508   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.4477    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -0.9560    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -3.1275    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176   -3.2003   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.0834   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    2.0099    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4359   -0.4989    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 31 32  1  0
 11 33  1  0
  8  3  1  0
 32 14  1  0
 33  6  1  0
 30 21  1  0
 30 25  1  0
  4 34  1  0
  5 35  1  0
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 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END


  Mrv1652309112120322D          

 33 37  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   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 O   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
    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 N   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  3  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257521

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1CCC(CCN2CCC3=C(C2)C=CC(=C3)C#N)CC1)C1=CC=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)

> <INCHI_KEY>
OLWRVVHPJFLNPW-UHFFFAOYSA-N

> <FORMULA>
C28H30N4O

> <MOLECULAR_WEIGHT>
438.575

> <EXACT_MASS>
438.241961602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.24091742031962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl}quinoline-4-carboxamide

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
4.628600854

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.105718033196244

> <JCHEM_PKA_STRONGEST_BASIC>
8.753694573772911

> <JCHEM_POLAR_SURFACE_AREA>
69.02000000000001

> <JCHEM_REFRACTIVITY>
131.41750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl}quinoline-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257521
     RDKit          3D
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4...
 63 67  0  0  0  0  0  0  0  0999 V2000
  -11.3004    0.1089   -0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1923   -0.1546   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8183   -0.4701    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006   -1.7278    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403   -1.9401    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.9292    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    0.3185    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8993    0.5690   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    1.3565    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.8007   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.5331   -0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.8811   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.1640    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.6158    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.2884   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.2532   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.9863   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.7002    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    1.4487   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    2.3501   -1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900    1.3363   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    2.5045   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    2.4987   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.3395    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    0.1959    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191   -1.0062    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -2.2159    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -2.2437   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -1.0576   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.1543   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.2784    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -0.0043    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -1.0742    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1327   -2.5164    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -2.9122    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083    1.5502   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    1.7149    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240    2.2073   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.5097   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.7640   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.9689   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -0.6949   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    0.9125    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.3352    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.7097    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.6889   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.0546   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -1.1626   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.2192   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    1.8083   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.0278    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.4508   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.4477    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -0.9560    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -3.1275    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176   -3.2003   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.0834   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    2.0099    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    1.7171    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.1425    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -0.7110    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -2.1324    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.4989    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 11 33  1  0
  8  3  1  0
 32 14  1  0
 33  6  1  0
 30 21  1  0
 30 25  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  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       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.001 -22.330   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   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
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   24   28                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0257521
HETATM    1  N1  UNL     1     -11.300   0.109  -0.333  1.00  0.00           N  
HETATM    2  C1  UNL     1     -10.192  -0.155  -0.141  1.00  0.00           C  
HETATM    3  C2  UNL     1      -8.818  -0.470   0.119  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.401  -1.728   0.502  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.040  -1.940   0.733  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.120  -0.929   0.586  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.572   0.319   0.201  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.899   0.569  -0.035  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.493   1.356   0.066  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.311   0.801  -0.688  1.00  0.00           C  
HETATM   11  N2  UNL     1      -3.973  -0.533  -0.315  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.594  -0.881  -0.428  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.693  -0.164   0.562  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.266  -0.616   0.340  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.166  -0.288  -1.073  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.678  -0.253  -1.065  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.143   0.986  -0.322  1.00  0.00           C  
HETATM   18  N3  UNL     1       3.547   0.700   0.042  1.00  0.00           N  
HETATM   19  C16 UNL     1       4.550   1.449  -0.586  1.00  0.00           C  
HETATM   20  O1  UNL     1       4.171   2.350  -1.423  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.990   1.336  -0.400  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.756   2.505  -0.290  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.089   2.499  -0.020  1.00  0.00           C  
HETATM   24  N4  UNL     1       8.731   1.339   0.155  1.00  0.00           N  
HETATM   25  C20 UNL     1       8.041   0.196   0.057  1.00  0.00           C  
HETATM   26  C21 UNL     1       8.719  -1.006   0.212  1.00  0.00           C  
HETATM   27  C22 UNL     1       8.089  -2.216   0.100  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.744  -2.244  -0.176  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.035  -1.058  -0.338  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.669   0.154  -0.221  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.296   1.278   0.870  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.665  -0.004   1.363  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.662  -1.074   0.810  1.00  0.00           C  
HETATM   34  H1  UNL     1      -9.133  -2.516   0.615  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.700  -2.912   1.032  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.208   1.550  -0.332  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.224   1.715   1.083  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.924   2.207  -0.469  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.457   1.510  -0.584  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.633   0.764  -1.770  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.499  -1.969  -0.252  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.278  -0.695  -1.472  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.719   0.912   0.296  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.001  -0.335   1.602  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.223  -1.710   0.461  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.199   0.689  -1.428  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.154  -1.055  -1.803  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.007  -1.163  -0.503  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.117  -0.219  -2.074  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.132   1.808  -1.036  1.00  0.00           H  
HETATM   51  H18 UNL     1       3.728  -0.028   0.784  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.254   3.451  -0.429  1.00  0.00           H  
HETATM   53  H20 UNL     1       8.653   3.448   0.058  1.00  0.00           H  
HETATM   54  H21 UNL     1       9.776  -0.956   0.429  1.00  0.00           H  
HETATM   55  H22 UNL     1       8.643  -3.128   0.226  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.218  -3.200  -0.272  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.995  -1.083  -0.591  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.484   2.010   0.602  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.845   1.717   1.710  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.078   0.143   2.290  1.00  0.00           H  
HETATM   61  H28 UNL     1       1.469  -0.711   1.564  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.355  -2.132   0.918  1.00  0.00           H  
HETATM   63  H30 UNL     1      -4.436  -0.499   1.748  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   33
CONECT    7    8    8    9
CONECT    8   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   33
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   32   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   31   50
CONECT   18   19   51
CONECT   19   20   20   21
CONECT   21   22   22   30
CONECT   22   23   52
CONECT   23   24   24   53
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29   56
CONECT   29   30   30   57
CONECT   31   32   58   59
CONECT   32   60   61
CONECT   33   62   63
END

HMDB0257521
     RDKit          3D
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4...
 63 67  0  0  0  0  0  0  0  0999 V2000
  -11.3004    0.1089   -0.3329 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1923   -0.1546   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8183   -0.4701    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006   -1.7278    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403   -1.9401    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.9292    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    0.3185    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8993    0.5690   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    1.3565    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.8007   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.5331   -0.3151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.8811   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935   -0.1640    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -0.6158    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655   -0.2884   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.2532   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.9863   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.7002    0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504    1.4487   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    2.3501   -1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900    1.3363   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7565    2.5045   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892    2.4987   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7314    1.3395    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406    0.1959    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191   -1.0062    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -2.2159    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -2.2437   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -1.0576   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.1543   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959    1.2784    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -0.0043    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -1.0742    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1327   -2.5164    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7000   -2.9122    1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2083    1.5502   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    1.7149    1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9240    2.2073   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    1.5097   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.7640   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   -1.9689   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -0.6949   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    0.9125    0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.3352    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.7097    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.6889   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -1.0546   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   -1.1626   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -0.2192   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    1.8083   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.0278    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.4508   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.4477    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -0.9560    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6431   -3.1275    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176   -3.2003   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.0834   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    2.0099    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    1.7171    1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.1425    2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -0.7110    1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -2.1324    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.4989    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  1  0
 31 32  1  0
 11 33  1  0
  8  3  1  0
 32 14  1  0
 33  6  1  0
 30 21  1  0
 30 25  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 22 52  1  0
 23 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
trans-N-(4-(2-(6-Cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)cyclohexyl)-4-quinolinecarboxamide	MeSH

Chemical Formula

C₂₈H₃₀N₄O

Average Molecular Weight

438.575

Monoisotopic Molecular Weight

438.241961602

IUPAC Name

N-{4-[2-(6-cyano-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl}quinoline-4-carboxamide

Traditional Name

N-{4-[2-(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl}quinoline-4-carboxamide

CAS Registry Number

Not Available

SMILES

O=C(NC1CCC(CCN2CCC3=C(C2)C=CC(=C3)C#N)CC1)C1=CC=NC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)

InChI Key

OLWRVVHPJFLNPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxamides

Direct Parent

Quinoline carboxamides

Alternative Parents

Substituents

Quinoline-4-carboxamide
Tetrahydroisoquinoline
Pyridine carboxylic acid or derivatives
Aralkylamine
Pyridine
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carbonitrile
Nitrile
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Cyanide
Organic oxide
Hydrocarbon derivative
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)

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	5.03	ALOGPS
logP	4.63	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.11	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.42 m³·mol⁻¹	ChemAxon
Polarizability	50.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]-	236.123	30932474
DeepCCS	[M+Na]+	211.812	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.5	32859911
AllCCS	[M+NH4]+	209.1	32859911
AllCCS	[M+Na]+	209.6	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide	O=C(NC1CCC(CCN2CCC3=C(C2)C=CC(=C3)C#N)CC1)C1=CC=NC2=CC=CC=C12	4838.0	Standard polar	33892256
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide	O=C(NC1CCC(CCN2CCC3=C(C2)C=CC(=C3)C#N)CC1)C1=CC=NC2=CC=CC=C12	4012.8	Standard non polar	33892256
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide	O=C(NC1CCC(CCN2CCC3=C(C2)C=CC(=C3)C#N)CC1)C1=CC=NC2=CC=CC=C12	4416.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=NC2=CC=CC=C12)C1CCC(CCN2CCC3=CC(C#N)=CC=C3C2)CC1	4021.8	Semi standard non polar	33892256
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=NC2=CC=CC=C12)C1CCC(CCN2CCC3=CC(C#N)=CC=C3C2)CC1	3708.5	Standard non polar	33892256
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=NC2=CC=CC=C12)C1CCC(CCN2CCC3=CC(C#N)=CC=C3C2)CC1	5283.7	Standard polar	33892256
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=NC2=CC=CC=C12)C1CCC(CCN2CCC3=CC(C#N)=CC=C3C2)CC1	4229.1	Semi standard non polar	33892256
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=NC2=CC=CC=C12)C1CCC(CCN2CCC3=CC(C#N)=CC=C3C2)CC1	3909.4	Standard non polar	33892256
N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=NC2=CC=CC=C12)C1CCC(CCN2CCC3=CC(C#N)=CC=C3C2)CC1	5340.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-1029-0890000000-ce8f9b09d7d9a304982c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide 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

4470626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5311096

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 N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide (HMDB0257521)

MOL for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

3D MOL for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

3D SDF for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

3D-SDF for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

PDB for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

3D PDB for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

SMILES for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

INCHI for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

Structure for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

3D Structure for HMDB0257521 (N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra