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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:02:16 UTC

Update Date

2021-09-26 23:03:46 UTC

HMDB ID

HMDB0251648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-

Description

3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. Based on a literature review very few articles have been published on 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-quinolinecarboxylic acid, 7-((3r)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1r,2s)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 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

  Mrv1652309112111022D          

 29 33  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 F   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
   -2.1826   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0251648
     RDKit          3D
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-...
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.3797   -2.0790   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -1.0850    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.2197   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    1.0789   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.6446   -0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    0.0490   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.7763   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.1864   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.5181    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -1.5907    1.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -0.5854    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582    0.3226    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    0.7209    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    2.4074   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    2.8787   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    2.0185   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    2.5832   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    3.8238   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.7958    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    2.3955    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    3.6141   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    1.5876    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4483    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -0.1149    0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.4759    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -2.6142   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -2.1901    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -2.9738    2.3641 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.6691   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.8470   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -3.0708   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.2941   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.5393   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.8458   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.7429   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.9681   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.9956   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -2.3795    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -1.3020    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   -0.0643   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585   -1.4764    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    1.4177    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -0.0226    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1027    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.7645    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    3.0728   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    3.9242   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6949    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.0634    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.6240    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -2.4550   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -3.5984   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.8112    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29  3  1  0
 13  5  1  0
 29 16  2  0
 12  9  1  0
 27 25  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END

  Mrv1652309112111022D          

 29 33  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 F   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
   -2.1826   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    1.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251648

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1F)N1CCC(C1)C1(N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)

> <INCHI_KEY>
ZLICIITZJTYKAQ-UHFFFAOYSA-N

> <FORMULA>
C21H24FN3O4

> <MOLECULAR_WEIGHT>
401.438

> <EXACT_MASS>
401.175084428

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.50465282358293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-(2-fluorocyclopropyl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.0704482564393967

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.926429574569971

> <JCHEM_PKA_STRONGEST_BASIC>
9.738041929865863

> <JCHEM_POLAR_SURFACE_AREA>
96.1

> <JCHEM_REFRACTIVITY>
105.6574

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251648
     RDKit          3D
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-...
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.3797   -2.0790   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -1.0850    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.2197   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    1.0789   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.6446   -0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    0.0490   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.7763   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.1864   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.5181    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -1.5907    1.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -0.5854    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582    0.3226    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    0.7209    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    2.4074   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    2.8787   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    2.0185   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    2.5832   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    3.8238   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.7958    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    2.3955    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    3.6141   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    1.5876    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4483    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -0.1149    0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.4759    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -2.6142   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -2.1901    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -2.9738    2.3641 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.6691   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.8470   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -3.0708   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.2941   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.5393   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.8458   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.7429   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.9681   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.9956   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -2.3795    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -1.3020    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   -0.0643   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585   -1.4764    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    1.4177    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -0.0226    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1027    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.7645    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    3.0728   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    3.9242   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6949    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.0634    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.6240    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -2.4550   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -3.5984   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.8112    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29  3  1  0
 13  5  1  0
 29 16  2  0
 12  9  1  0
 27 25  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.437   2.874   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       4.771   3.644   0.000  0.00  0.00           F+0
HETATM   21  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.074  -0.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.105   0.518   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.335   1.852   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.828   1.532   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.961   3.259   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.068   4.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.684   4.120   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -6.455   2.886   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27   28   29                                             
CONECT   27   26   28                                                       
CONECT   28   27   26                                                       
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0251648
HETATM    1  C1  UNL     1       0.380  -2.079  -0.903  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.458  -1.085   0.087  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.767   0.220  -0.184  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.253   1.079  -0.557  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.592   0.645  -0.703  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.162   0.049  -1.881  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.338  -0.776  -1.349  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.838   0.186  -0.285  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.705  -0.518   0.733  1.00  0.00           C  
HETATM   10  N2  UNL     1      -4.086  -1.591   1.470  1.00  0.00           N  
HETATM   11  C8  UNL     1      -6.163  -0.585   0.398  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.658   0.323   1.523  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.581   0.721   0.328  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.023   2.407  -0.843  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.250   2.879  -0.755  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.269   2.018  -0.382  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.510   2.583  -0.308  1.00  0.00           C  
HETATM   18  O2  UNL     1       3.696   3.824  -0.583  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.567   1.796   0.071  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.890   2.396   0.150  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.036   3.614  -0.128  1.00  0.00           O  
HETATM   22  O4  UNL     1       6.951   1.588   0.534  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.329   0.448   0.365  1.00  0.00           C  
HETATM   24  N3  UNL     1       3.113  -0.115   0.295  1.00  0.00           N  
HETATM   25  C18 UNL     1       2.895  -1.476   0.640  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.507  -2.614  -0.037  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.135  -2.190   1.237  1.00  0.00           C  
HETATM   28  F1  UNL     1       3.951  -2.974   2.364  1.00  0.00           F  
HETATM   29  C21 UNL     1       2.068   0.669  -0.084  1.00  0.00           C  
HETATM   30  H1  UNL     1       1.056  -1.847  -1.744  1.00  0.00           H  
HETATM   31  H2  UNL     1       0.756  -3.071  -0.485  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.663  -2.294  -1.238  1.00  0.00           H  
HETATM   33  H4  UNL     1      -1.487  -0.539  -2.500  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.619   0.846  -2.550  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.008  -1.743  -0.933  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.093  -0.968  -2.138  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.354   0.996  -0.805  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.766  -2.380   1.511  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.716  -1.302   2.393  1.00  0.00           H  
HETATM   40  H11 UNL     1      -6.520  -0.064  -0.529  1.00  0.00           H  
HETATM   41  H12 UNL     1      -6.759  -1.476   0.670  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.630   1.418   1.317  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.978  -0.023   2.531  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.216   0.103   1.176  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.801   1.764   0.646  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.838   3.073  -1.135  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.453   3.924  -0.979  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.404   1.695   1.444  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.231  -0.063   0.648  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.040  -1.624   1.383  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.008  -2.455  -1.022  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.000  -3.598  -0.001  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.128  -1.811   1.128  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   14
CONECT    5    6   13
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   13   37
CONECT    9   10   11   12
CONECT   10   38   39
CONECT   11   12   40   41
CONECT   12   42   43
CONECT   13   44   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   29   29
CONECT   17   18   18   19
CONECT   19   20   23   23
CONECT   20   21   21   22
CONECT   22   48
CONECT   23   24   49
CONECT   24   25   29
CONECT   25   26   27   50
CONECT   26   27   51   52
CONECT   27   28   53
END

HMDB0251648
     RDKit          3D
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-...
 53 57  0  0  0  0  0  0  0  0999 V2000
    0.3797   -2.0790   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581   -1.0850    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671    0.2197   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    1.0789   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.6446   -0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618    0.0490   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.7763   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.1864   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.5181    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -1.5907    1.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -0.5854    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6582    0.3226    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    0.7209    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    2.4074   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504    2.8787   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    2.0185   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    2.5832   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962    3.8238   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.7958    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897    2.3955    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    3.6141   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9508    1.5876    0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.4483    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -0.1149    0.2945 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -1.4759    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -2.6142   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -2.1901    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -2.9738    2.3641 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.6691   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.8470   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -3.0708   -0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -2.2941   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.5393   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.8458   -2.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.7429   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -0.9681   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.9956   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -2.3795    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -1.3020    2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5196   -0.0643   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585   -1.4764    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297    1.4177    1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -0.0226    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    0.1027    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    1.7645    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8384    3.0728   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    3.9242   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.6949    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -0.0634    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.6240    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -2.4550   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -3.5984   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.8112    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
  4 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29  3  1  0
 13  5  1  0
 29 16  2  0
 12  9  1  0
 27 25  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 22 48  1  0
 23 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄FN₃O₄

Average Molecular Weight

401.438

Monoisotopic Molecular Weight

401.175084428

IUPAC Name

7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-(2-fluorocyclopropyl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

7-[3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-(2-fluorocyclopropyl)-8-methoxy-4-oxoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1F)N1CCC(C1)C1(N)CC1

InChI Identifier

InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)

InChI Key

ZLICIITZJTYKAQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
Aminoquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Methoxyaniline
Pyridine carboxylic acid or derivatives
Phenol ether
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Pyrrolidine
Amino acid
Tertiary amine
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Ether
Azacycle
Primary aliphatic amine
Primary amine
Amine
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.33	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	5.93	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.1 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.66 m³·mol⁻¹	ChemAxon
Polarizability	41.5 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+H]+	196.238	30932474
DeepCCS	[M-H]-	193.88	30932474
DeepCCS	[M-2H]-	227.721	30932474
DeepCCS	[M+Na]+	202.84	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-	COC1=C(C=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1F)N1CCC(C1)C1(N)CC1	3547.8	Standard polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-	COC1=C(C=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1F)N1CCC(C1)C1(N)CC1	3088.5	Standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-	COC1=C(C=CC2=C1N(C=C(C(O)=O)C2=O)C1CC1F)N1CCC(C1)C1(N)CC1	3781.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TMS,isomer #1	COC1=C(N2CCC(C3(N[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C)C2=O	3547.5	Semi standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TMS,isomer #1	COC1=C(N2CCC(C3(N[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C)C2=O	3460.9	Standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TMS,isomer #1	COC1=C(N2CCC(C3(N[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C)C2=O	4235.3	Standard polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TMS,isomer #2	COC1=C(N2CCC(C3(N([Si](C)(C)C)[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O)C2=O	3637.9	Semi standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TMS,isomer #2	COC1=C(N2CCC(C3(N([Si](C)(C)C)[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O)C2=O	3543.7	Standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TMS,isomer #2	COC1=C(N2CCC(C3(N([Si](C)(C)C)[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O)C2=O	4422.9	Standard polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,3TMS,isomer #1	COC1=C(N2CCC(C3(N([Si](C)(C)C)[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C)C2=O	3558.5	Semi standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,3TMS,isomer #1	COC1=C(N2CCC(C3(N([Si](C)(C)C)[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C)C2=O	3561.1	Standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,3TMS,isomer #1	COC1=C(N2CCC(C3(N([Si](C)(C)C)[Si](C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C)C2=O	4124.0	Standard polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TBDMS,isomer #1	COC1=C(N2CCC(C3(N[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3953.5	Semi standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TBDMS,isomer #1	COC1=C(N2CCC(C3(N[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	3832.8	Standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TBDMS,isomer #1	COC1=C(N2CCC(C3(N[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	4286.2	Standard polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TBDMS,isomer #2	COC1=C(N2CCC(C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O)C2=O	4129.3	Semi standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TBDMS,isomer #2	COC1=C(N2CCC(C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O)C2=O	3916.9	Standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,2TBDMS,isomer #2	COC1=C(N2CCC(C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O)C2=O	4346.0	Standard polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,3TBDMS,isomer #1	COC1=C(N2CCC(C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	4168.0	Semi standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,3TBDMS,isomer #1	COC1=C(N2CCC(C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	4093.1	Standard non polar	33892256
3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-,3TBDMS,isomer #1	COC1=C(N2CCC(C3(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC3)C2)C=CC2=C1N(C1CC1F)C=C(C(=O)O[Si](C)(C)C(C)(C)C)C2=O	4179.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9005000000-e017b5f637e2064cbab8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 10V, Positive-QTOF	splash10-0ue9-0007900000-3f0295940c0afc23c8d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 20V, Positive-QTOF	splash10-014i-0009000000-66edebea04b0ebfb7acb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 40V, Positive-QTOF	splash10-0fkc-2049200000-5fdaa1f98bbf29af120e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 10V, Negative-QTOF	splash10-0udr-0009800000-a9943dc09f9e18ff23cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 20V, Negative-QTOF	splash10-000i-0019000000-0bf9257113fafbac1df4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- 40V, Negative-QTOF	splash10-0002-0069000000-49ea4a974c8256f508d4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91292930

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo- (HMDB0251648)

MOL for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D MOL for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D SDF for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D-SDF for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

PDB for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D PDB for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

SMILES for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

INCHI for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

Structure for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

3D Structure for HMDB0251648 (3-Quinolinecarboxylic acid, 7-((3R)-3-(1-aminocyclopropyl)-1-pyrrolidinyl)-1-((1R,2S)-2-fluorocyclopropyl)-1,4-dihydro-8-methoxy-4-oxo-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra