ETHYL 2-AMINO-4-(2-CHLORO-6-METHOXY(3-QUINOLYL))-7,7-DIMETHYL-5-OXO-1-(4-BROMOPHENYLAMINO)-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 MSNUSROVRVYLJC-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(N)N(Nc2ccc(Br)cc2)C3=C(C1c4cc5cc(OC)ccc5nc4Cl)C(=O)CC(C)(C)C3
InChI
InChI=1S/C30H30BrClN4O4/c1-5-40-29(38)26-24(20-13-16-12-19(39-4)10-11-21(16)34-27(20)32)25-22(14-30(2,3)15-23(25)37)36(28(26)33)35-18-8-6-17(31)7-9-18/h6-13,24,35H,5,14-15,33H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30BrClN4O4
Molecular Weight 625.94
AlogP 5.71
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 106.78
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2283515
PubChem 76309106
CONTENTS