ETHYL 2-AMINO-4-(2-CHLORO-(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-METHYLPHENYLAMINO)-1,4,6,7,8-PENTAHYDRO QUINOLINE-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 JVPBUXJZDGSGOD-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(N)N(Nc2ccc(C)cc2)C3=C(C1c4cc5ccccc5nc4Cl)C(=O)CC(C)(C)C3
InChI
InChI=1S/C30H31ClN4O3/c1-5-38-29(37)26-24(20-14-18-8-6-7-9-21(18)33-27(20)31)25-22(15-30(3,4)16-23(25)36)35(28(26)32)34-19-12-10-17(2)11-13-19/h6-14,24,34H,5,15-16,32H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31ClN4O3
Molecular Weight 531.05
AlogP 5.46
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 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2281539
PubChem 76334332
CONTENTS