3D structure for N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide (DB07274)

11441375
  -OEChem-10051720593D

53 57  0     0  0  0  0  0  0999 V2000
    5.8041    1.4178    0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    0.3194   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136   -2.7153   -0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -1.0396    0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -0.8835   -0.0343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    2.7012    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -0.9156   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -0.7035   -2.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4723   -2.0575   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    0.3005    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    0.1767    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.2147    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.0159    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5885    0.0878    1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    0.3758   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858   -0.1088    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -0.0733    2.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.1258    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    0.2864   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    0.4112   -1.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    0.5228   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    1.0939   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    1.3803   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -0.8514   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -1.3815   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    2.4435   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804    0.8234    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5396   -0.5427    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    3.2021   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -3.5560    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7920   -1.0706   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591   -0.5055   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -0.5760   -2.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -0.1360   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990   -2.4014   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349   -2.8374   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302   -1.7704    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -0.0134    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.4777   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.2338    4.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -0.1726    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    0.0077    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.5368   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.5195   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0457    1.4658    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    2.9097   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445    4.2718   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9941   -3.2767    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -4.5869    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666   -3.4970    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5164   -1.6989   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6790   -1.4973    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0304   -0.0580   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 37  1  0  0  0  0
  6 23  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 15 39  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 42  1  0  0  0  0
 19 20  1  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
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C2C(OC3=CC4=CC=CC(C(=O)NC5CC5)=C4C=C3)=CC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)

> <INCHI_KEY>
ZATGFXTWDKIEKC-UHFFFAOYSA-N

> <FORMULA>
C25H22N2O4

> <MOLECULAR_WEIGHT>
414.4532

> <EXACT_MASS>
414.157957202

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07242502946386625

> <JCHEM_AVERAGE_POLARIZABILITY>
44.58288043407357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
3.845202776333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.503039609862617

> <JCHEM_PKA_STRONGEST_BASIC>
5.892539670373646

> <JCHEM_POLAR_SURFACE_AREA>
69.68

> <JCHEM_REFRACTIVITY>
116.783

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 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 N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide (DB07274)

Structure for N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide (DB07274)