3D structure for 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine (DB06849)

25113124
  -OEChem-10051720513D

50 53  0     0  0  0  0  0  0999 V2000
   -3.8944   -1.7404   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -1.9905    2.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.7160    0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049    4.1412    0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -1.0731   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4887    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923   -0.4316   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -2.2512   -0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -0.1641   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -2.3729    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.2928   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -0.5976   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    0.9844    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    0.0880   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    1.6862    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -1.5876    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    1.2418   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    2.9262    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -0.9275    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501   -0.2559    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.4598    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.1451   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548    1.4520    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    0.8221   -1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    2.1290    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1495    1.8141   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -2.0117    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.5951    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359    0.5391   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -0.2204   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -2.7784   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -2.9941   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -2.6215    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -3.3189    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -2.2035   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.7212   -1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    1.3349    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.2576   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6048    1.7940   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520    2.9080    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    2.9660    2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -1.0295   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    4.1791   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    4.9551    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -0.1718    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.6328   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    1.7117    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255    0.5742   -2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    2.9014    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    2.3405   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06849

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC2=C(OCC22CCN(CC2)C(=O)\C=C\C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+

> <INCHI_KEY>
RQWYWHUKHYFIPB-VQHVLOKHSA-N

> <FORMULA>
C22H24N2O2

> <MOLECULAR_WEIGHT>
348.4382

> <EXACT_MASS>
348.183778022

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945175581810717

> <JCHEM_AVERAGE_POLARIZABILITY>
39.294844573604756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidin]-1'-yl]-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5536351806666664

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258634248223672

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
104.3862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine (DB06849)

Structure for 1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine (DB06849)