ETHYL 2-AMINO-4-(2-CHLORO-6-METHYL(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHYLPHENYLAMINO)-1,4,6,7,8-PENTAHYDROQUINOLINE-3-CARBOXYLATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VJZHVOYZYSSZGA-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C3=C(C1c4cc5cc(C)ccc5nc4Cl)C(=O)CC(C)(C)C3
InChI
InChI=1S/C31H33ClN4O3/c1-6-39-30(38)27-25(21-14-19-13-18(3)9-12-22(19)34-28(21)32)26-23(15-31(4,5)16-24(26)37)36(29(27)33)35-20-10-7-17(2)8-11-20/h7-14,25,35H,6,15-16,33H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H33ClN4O3
Molecular Weight 545.07
AlogP 5.95
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 97.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2281540
PubChem 76312630
CONTENTS