NP-MRD: Showing NP-Card for 2-n-heptyl-4-hydroxyquinoline (NP0019310)

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Record Information

Version

2.0

Created at

2021-01-06 04:51:41 UTC

Updated at

2021-07-15 17:30:38 UTC

NP-MRD ID

NP0019310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-n-heptyl-4-hydroxyquinoline

Provided By

NPAtlas

Description

2-n-heptyl-4-hydroxyquinoline is found in Haplophyllum griffithianum, Ruta graveolens and Streptomyces. 2-n-heptyl-4-hydroxyquinoline was first documented in 2011 (PMID: 21965567). Based on a literature review very few articles have been published on 2-heptyl-4-quinolone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120153D          

 39 40  0  0  0  0            999 V2000
    4.7898   -1.6831   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.8990    0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3030    0.3847    0.7056 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8066    0.1067    0.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1222    1.4562    0.6478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6306    1.3530    0.6014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1625    0.6261   -0.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3275    0.5542   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.5393   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.4466   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    2.3380   -1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    0.3489   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.2617   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8404    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.8163    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -1.6905    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.5954   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.5024   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -2.2561   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.9348   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -2.3324   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.4666    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -0.6001    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.0122   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.9731    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.5338   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.4138    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0423   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    2.0291    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    2.3838    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.8947    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.1872   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4109   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    2.3788   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.0270   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -0.9718    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -2.6902    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.4398    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.2661    0.4096 H   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  8  1  0  0  0  0
 17 12  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
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  6 30  1  0  0  0  0
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  9 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.7898   -1.6831   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.8990    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    0.3847    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.1067    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    1.4562    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.3530    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.6261   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.5542   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.5393   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.4466   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    2.3380   -1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    0.3489   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.2617   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8404    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.8163    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -1.6905    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.5954   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.5024   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -2.2561   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.9348   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -2.3324   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.4666    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -0.6001    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.0122   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.9731    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.5338   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.4138    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0423   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    2.0291    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    2.3838    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.8947    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.1872   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4109   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    2.3788   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.0270   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -0.9718    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -2.6902    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.4398    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.2661    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  8  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
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  5 29  1  0
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  7 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
M  END


  Mrv1652306242120153D          

 39 40  0  0  0  0            999 V2000
    4.7898   -1.6831   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.8990    0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3030    0.3847    0.7056 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8066    0.1067    0.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1222    1.4562    0.6478 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6306    1.3530    0.6014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1625    0.6261   -0.6330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3275    0.5542   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.5393   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.4466   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    2.3380   -1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    0.3489   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.2617   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8404    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.8163    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -1.6905    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.5954   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.5024   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -2.2561   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.9348   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -2.3324   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.4666    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -0.6001    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.0122   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.9731    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.5338   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.4138    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0423   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    2.0291    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    2.3838    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.8947    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.1872   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4109   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    2.3788   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.0270   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -0.9718    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -2.6902    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.4398    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.2661    0.4096 H   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  8  1  0  0  0  0
 17 12  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  9 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C(=O)C([H])=C1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)

> <INCHI_KEY>
UYRHHBXYXSYGHA-UHFFFAOYSA-N

> <FORMULA>
C16H21NO

> <MOLECULAR_WEIGHT>
243.35

> <EXACT_MASS>
243.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.335481890958835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.897368382333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.387829040702895

> <JCHEM_PKA_STRONGEST_BASIC>
1.5353274400215895

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
78.3668

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptyl-4-quinolone

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.7898   -1.6831   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.8990    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    0.3847    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.1067    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    1.4562    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.3530    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.6261   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.5542   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.5393   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.4466   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    2.3380   -1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    0.3489   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.2617   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8404    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.8163    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -1.6905    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.5954   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.5024   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -2.2561   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.9348   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -2.3324   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.4666    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -0.6001    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.0122   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.9731    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.5338   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.4138    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0423   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    2.0291    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    2.3838    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.8947    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.1872   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4109   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    2.3788   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.0270   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -0.9718    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -2.6902    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.4398    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.2661    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  8  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.790  -1.683  -0.534  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.099  -0.899   0.719  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.303   0.385   0.706  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.807   0.107   0.657  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.122   1.456   0.648  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.631   1.353   0.601  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.163   0.626  -0.633  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.327   0.554  -0.625  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.099   1.539  -1.202  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.468   1.447  -1.179  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.185   2.338  -1.702  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.069   0.349  -0.569  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.455   0.262  -0.550  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.008  -0.840   0.064  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.237  -1.816   0.636  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.866  -1.690   0.595  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.241  -0.595  -0.014  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.896  -0.502  -0.037  0.00  0.00           N+0
HETATM   19  H   UNK     0       5.697  -2.256  -0.807  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.645  -0.935  -1.349  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.911  -2.332  -0.381  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.987  -1.467   1.642  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.173  -0.600   0.647  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.601   1.012  -0.147  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.481   0.973   1.629  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.526  -0.534  -0.177  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.508  -0.414   1.590  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.436   2.042  -0.258  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.447   2.029   1.523  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.228   2.384   0.541  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.234   0.895   1.529  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.458   1.187  -1.522  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.558  -0.411  -0.696  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.585   2.379  -1.668  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.061   1.027  -0.998  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.084  -0.972   0.115  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.690  -2.690   1.122  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.212  -2.440   1.035  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.322  -1.266   0.410  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   22   23                                             
CONECT    3    2    4   24   25                                             
CONECT    4    3    5   26   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   18                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17    8   39                                                  
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

RDKit          3D

39 40  0  0  0  0  0  0  0  0999 V2000
    4.7898   -1.6831   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -0.8990    0.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030    0.3847    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.1067    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    1.4562    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    1.3530    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    0.6261   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    0.5542   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0986    1.5393   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.4466   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    2.3380   -1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    0.3489   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4549    0.2617   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075   -0.8404    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.8163    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -1.6905    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412   -0.5954   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -0.5024   -0.0371 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -2.2561   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -0.9348   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -2.3324   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869   -1.4666    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729   -0.6001    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    1.0122   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.9731    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260   -0.5338   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.4138    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0423   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    2.0291    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    2.3838    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    0.8947    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.1872   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.4109   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    2.3788   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    1.0270   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -0.9718    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -2.6902    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -2.4398    1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -1.2661    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  8  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Heptyl-1H-quinolin-4-one	ChEBI
2-Heptyl-4(1H)-quinolone	ChEBI
MY-12-62C	MeSH
MY 12-62C	MeSH
2-Heptyl-4-hydroxyquinoline	MeSH
4-HHQ Compound	MeSH

Chemical Formula

C₁₆H₂₁NO

Average Mass

243.3500 Da

Monoisotopic Mass

243.16231 Da

IUPAC Name

2-heptyl-1,4-dihydroquinolin-4-one

Traditional Name

2-heptyl-4-quinolone

CAS Registry Number

Not Available

SMILES

CCCCCCCC1=CC(=O)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)

InChI Key

UYRHHBXYXSYGHA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haplophyllum griffithianum	LOTUS Database	35616633
Ruta graveolens	LOTUS Database	35616633
Streptomyces	NPAtlas	30813382

Species Where Detected

Species Name	Source	Reference
Alteromonas sp.	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolone (CHEBI:62219 )
a tautomer (CPD-12836 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	5.13	ALOGPS
logP	4.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.37 m³·mol⁻¹	ChemAxon
Polarizability	29.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026460

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052117

Chemspider ID

144633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164974

PDB ID

Not Available

ChEBI ID

62219

Good Scents ID

Not Available

References

General References

Ha DG, Merritt JH, Hampton TH, Hodgkinson JT, Janecek M, Spring DR, Welch M, O'Toole GA: 2-Heptyl-4-quinolone, a precursor of the Pseudomonas quinolone signal molecule, modulates swarming motility in Pseudomonas aeruginosa. J Bacteriol. 2011 Dec;193(23):6770-80. doi: 10.1128/JB.05929-11. Epub 2011 Sep 30. [PubMed:21965567 ]

Showing NP-Card for 2-n-heptyl-4-hydroxyquinoline (NP0019310)

MOL for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

3D MOL for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

3D SDF for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

3D-SDF for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

PDB for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

3D PDB for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

SMILES for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

INCHI for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

Structure for NP0019310 (2-n-heptyl-4-hydroxyquinoline)

3D Structure for NP0019310 (2-n-heptyl-4-hydroxyquinoline)