(3S,4AR,4BS,6AS,7S,9AS,9BS,11AR)-N,N-DIETHYL-3-METHOXY-1,4A,6A-TRIMETHYL-2-OXOHEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE

/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 ZMAIFLOHRXCDQS-UTNYMTASSA-N
Smiles CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC
InChI
InChI=1S/C25H42N2O3/c1-7-27(8-2)22(28)19-11-10-17-16-9-12-21-25(4,18(16)13-14-24(17,19)3)15-20(30-6)23(29)26(21)5/h16-21H,7-15H2,1-6H3/t16-,17-,18-,19+,20-,21+,24-,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H42N2O3
Molecular Weight 418.61
AlogP 3.0
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 49.85
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2298405
PubChem 76316851
CONTENTS