ETHYL METHYL 4-(3-METHOXY-4-{2-[(3-METHYLPIPERIDIN-1-YL)OXY]-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 BQNZBCXXOWVVDN-UHFFFAOYSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccc(OCC(=O)N3CCCC(C)C3)c(OC)c2)C(=O)OC)C
InChI
InChI=1S/C27H36N2O7/c1-7-35-27(32)24-18(4)28-17(3)23(26(31)34-6)25(24)19-10-11-20(21(13-19)33-5)36-15-22(30)29-12-8-9-16(2)14-29/h10-11,13,16,25,28H,7-9,12,14-15H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N2O7
Molecular Weight 500.58
AlogP 2.69
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 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2237173
PubChem 76308154
CONTENTS