ETHYL 2-AMINO-4-(2,6-DICHLORO(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-PHENYLAMINO-1,4,6,7,8,-PENTAHYDRO QUINOLINE-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 DUYXWGFNNLYMMO-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(N)N(Nc2ccccc2)C3=C(C1c4cc5cc(Cl)ccc5nc4Cl)C(=O)CC(C)(C)C3
InChI
InChI=1S/C29H28Cl2N4O3/c1-4-38-28(37)25-23(19-13-16-12-17(30)10-11-20(16)33-26(19)31)24-21(14-29(2,3)15-22(24)36)35(27(25)32)34-18-8-6-5-7-9-18/h5-13,23,34H,4,14-15,32H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28Cl2N4O3
Molecular Weight 551.46
AlogP 5.64
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 CHEMBL2283519
PubChem 76320041
CONTENTS