3D structure for (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone (DB06992)

24808495
  -OEChem-10051720543D

47 49  0     0  0  0  0  0  0999 V2000
   -4.6836   -1.7459   -1.4556 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    2.0150    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.3583    0.2847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.0127    0.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -1.9330   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258   -2.3533    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -0.4124   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -1.4856    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -0.0044    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -2.2961    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -2.6888   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    1.3694    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    1.7051    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.6770   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    1.3113   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    2.9563   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839    2.2649   -1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935    0.5547    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -0.2464   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.6244    1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539   -0.9084    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.9780   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -0.1070    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615   -1.6899    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -3.4056    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -2.2757   -0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.0976   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -0.1693   -1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3060   -1.7554    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.6839    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    0.5965    1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    0.2316    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -3.3705    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -1.7679    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -2.0408   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -2.4604   -2.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373   -3.7729   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -2.4161   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    3.2094   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    3.7120   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    2.4842   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -0.3197   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898    1.2462    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -0.0415    2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703   -1.6073    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -2.7517    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402   -1.3253    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SIDDLTBLAQYZIZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC=C(C=C1F)C1=NC(=CC=C1)C(=O)N1CCCC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3

> <INCHI_KEY>
SIDDLTBLAQYZIZ-UHFFFAOYSA-N

> <FORMULA>
C20H23FN2O

> <MOLECULAR_WEIGHT>
326.4078

> <EXACT_MASS>
326.179441573

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.476609307579523e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.18832548772791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,3-dimethylpiperidine-1-carbonyl)-6-(3-fluoro-4-methylphenyl)pyridine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.721954961666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3940448340494442

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
93.4344

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone (DB06992)

Structure for (3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone (DB06992)