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

/static/temp/default.svg Search structure
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 XAMMDTHQQYGTGX-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C3=C(C1c4cc5cc(C)ccc5nc4Cl)C(=O)CC(C)(C)C3
InChI
InChI=1S/C30H30ClFN4O3/c1-5-39-29(38)26-24(20-13-17-12-16(2)6-11-21(17)34-27(20)31)25-22(14-30(3,4)15-23(25)37)36(28(26)33)35-19-9-7-18(32)8-10-19/h6-13,24,35H,5,14-15,33H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30ClFN4O3
Molecular Weight 549.04
AlogP 5.67
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 CHEMBL2283506
PubChem 71522113
CONTENTS