3D structure for 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline (DB08579)

24764440
  -OEChem-10051721233D

37 38  0     1  0  0  0  0  0999 V2000
    4.6195   -0.3856   -2.1762 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    2.5026    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.5095   -0.5139 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378    0.2557    2.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    0.5052    0.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0971   -1.6395    0.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4873   -1.0185   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    1.1486   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.9397   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8222    1.1205   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -3.1399   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165    1.2851   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.6064    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.1151    1.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    0.4573   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -0.5253    1.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -0.1831   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.6744    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.6984    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -1.4911    1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -1.2451   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -1.4717    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    1.0311   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    2.2228   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.3643   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -1.0951   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    0.6807    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170    0.9579   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089    2.2000    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -3.5865    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500   -3.6424    0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952   -3.3471   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    0.8415   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -0.9130    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -1.1759    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -0.1118    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.7020    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08579

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=CC(Br)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+

> <INCHI_KEY>
IUPOWBZLJSPZFT-AOOOYVTPSA-N

> <FORMULA>
C14H19BrN2O

> <MOLECULAR_WEIGHT>
311.217

> <EXACT_MASS>
310.068075887

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.721815930146189e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97516620013439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]aniline

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.441376697333334

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.435074585068536

> <JCHEM_POLAR_SURFACE_AREA>
46.330000000000005

> <JCHEM_REFRACTIVITY>
78.3382

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline (DB08579)

Structure for 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline (DB08579)