(E)-DIETHYL 4-(2-(3-(N-METHYL-N-TERT-BUTYL)AMINO-3-OXOPROP-1-ENYL)PHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE

/static/temp/default.svg Search structure
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 LOCJINCZWHKPOM-FOCLMDBBSA-N
Smiles CCOC(=O)C1=C(C)NC(=C(C1c2ccccc2\C=C\C(=O)N(C)C(C)(C)C)C(=O)OCC)C
InChI
InChI=1S/C27H36N2O5/c1-9-33-25(31)22-17(3)28-18(4)23(26(32)34-10-2)24(22)20-14-12-11-13-19(20)15-16-21(30)29(8)27(5,6)7/h11-16,24,28H,9-10H2,1-8H3/b16-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N2O5
Molecular Weight 468.59
AlogP 3.38
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 84.94
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2237831
PubChem 66560848
CONTENTS