ETHYL METHYL 2,6-DIMETHYL-4-[3-(2-MORPHOLIN-4-YL-2-OXOETHOXY)-PHENYL]-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 BRIOUHHWVQRYRG-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2cccc(OCC(=O)N3CCOCC3)c2)C(=O)OC)C
InChI
InChI=1S/C24H30N2O7/c1-5-32-24(29)21-16(3)25-15(2)20(23(28)30-4)22(21)17-7-6-8-18(13-17)33-14-19(27)26-9-11-31-12-10-26/h6-8,13,22,25H,5,9-12,14H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30N2O7
Molecular Weight 458.5
AlogP 1.16
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 103.4
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2237164
PubChem 76315326
CONTENTS