3D structure for 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02551)

447731
  -OEChem-10051719573D

52 55  0     1  0  0  0  0  0999 V2000
   -0.0684   -2.4357    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4770   -0.3062    0.4697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.2952    0.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    0.2906   -0.5772 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8039    2.1165    0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140    1.3865    0.1121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7066    0.2472    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1362    0.9168   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568   -1.0888    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3445    2.5720   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304   -1.4097    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    0.4917    0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281   -2.1405    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    3.6845   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -0.5626    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.8774    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.2130    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.6177    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -0.7617   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    0.4947    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -1.3107   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    0.6047    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    1.1649    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.0436    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -1.4321   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997    0.3637   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -0.8718   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303    0.9456   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7302    1.7303    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8721    1.6735    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2433    0.7587   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    2.2563   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    2.9865   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9036   -1.6902   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307   -2.2728    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4536   -0.5432    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    1.5105    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710   -3.1718   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3060    3.4366   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5728    3.9380    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9816    4.5874   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172   -2.7453    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    0.6959    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -2.2731   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.1484    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    2.1275    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    2.0104    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188   -2.3990   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -1.4421   -1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6604    0.7123   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6962   -0.6075   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8009    2.3547    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4 28  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 28  2  0  0  0  0
  5 52  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC)CNCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1

> <INCHI_KEY>
LVNMYQLXKMSQTG-AWEZNQCLSA-N

> <FORMULA>
C23H24N4O

> <MOLECULAR_WEIGHT>
372.4629

> <EXACT_MASS>
372.19501141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9921141275627474

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72160765814439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[(4R)-4-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.3828546800000003

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.541864170286189

> <JCHEM_PKA_STRONGEST_BASIC>
11.29175187750453

> <JCHEM_POLAR_SURFACE_AREA>
91.0

> <JCHEM_REFRACTIVITY>
125.34440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-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 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02551)

Structure for 6-[N-(4-Ethyl-1,2,3,4-Tetrahydro-6-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02551)