ETHYL METHYL 4-{3-METHOXY-4-[2-OXO-2-(PYRROLIDIN-1-YLOXY)ETHOXY]-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 ATHMCIMDKIKLQI-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC3)c(OC)c2)C(=O)OC)C
InChI
InChI=1S/C25H32N2O7/c1-6-33-25(30)22-16(3)26-15(2)21(24(29)32-5)23(22)17-9-10-18(19(13-17)31-4)34-14-20(28)27-11-7-8-12-27/h9-10,13,23,26H,6-8,11-12,14H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32N2O7
Molecular Weight 472.53
AlogP 1.91
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 103.4
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2237170
PubChem 76308153
CONTENTS