3D structure for (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE (DB07064)

6857690
  -OEChem-10051720553D

48 50  0     1  0  0  0  0  0999 V2000
    1.9012    3.0583   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    0.2582    2.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    1.2376    0.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    2.1133    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.5915   -0.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1126    1.4697    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.8598   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.1831    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -0.1267    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.7908   -0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -2.5222    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -1.8868   -1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -3.5306   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    2.1872   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -3.2118   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -2.8884    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    0.4277    0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    1.3353   -1.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -4.9591   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1224    0.6109    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    1.5186   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    1.1566   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.6106    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731    2.8022   -0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302    0.9378   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    2.5297    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.2462    1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -0.2062    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -0.2943    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -1.6678   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762   -3.9821   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -2.2510    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -3.9032    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -2.8036    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.0058    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.6219   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -5.5946   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -5.0764   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -5.3443    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    1.9433   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    1.3047    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091    0.7047    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    1.4209    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.3708    1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036    3.0136   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    2.1712   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    3.7455   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844    0.4540    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 48  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  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 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  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>
DB07064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CN(CC2=C1C=CC(C)=C2C)C(=O)N(C)C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1

> <INCHI_KEY>
HPVCRUIDFODATB-LJQANCHMSA-N

> <FORMULA>
C20H24N2O2

> <MOLECULAR_WEIGHT>
324.4168

> <EXACT_MASS>
324.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003648962120203749

> <JCHEM_AVERAGE_POLARIZABILITY>
36.561316959357775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.5172862806666663

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.43624274937147

> <JCHEM_PKA_STRONGEST_BASIC>
-1.640753085636176

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
97.28149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE (DB07064)

Structure for (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE (DB07064)