ETHYL METHYL 4-{3-METHOXY-4-[2-(MORPHOLIN-4-YLOXY)-2-OXOETHOXY]-PHENYL}-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

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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 BVUFFTIJBSVHPZ-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C(=O)OC)C
InChI
InChI=1S/C25H32N2O8/c1-6-34-25(30)22-16(3)26-15(2)21(24(29)32-5)23(22)17-7-8-18(19(13-17)31-4)35-14-20(28)27-9-11-33-12-10-27/h7-8,13,23,26H,6,9-12,14H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N2O8
Molecular Weight 488.53
AlogP 1.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 112.63
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2237169
PubChem 76322649
CONTENTS