6-(BUTYLAMINO)-2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE

/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 LJGYFPXQWLATLX-ADIDAWNUSA-N
Smiles CCCCNc1ccc2C(=O)N(C[C@@]3(C)CCC[C@@]4(C)C3CCc5cc(ccc45)C(C)C)C(=O)c6cccc1c26
InChI
InChI=1S/C36H44N2O2/c1-6-7-20-37-30-16-14-28-32-26(30)10-8-11-27(32)33(39)38(34(28)40)22-35(4)18-9-19-36(5)29-15-12-24(23(2)3)21-25(29)13-17-31(35)36/h8,10-12,14-16,21,23,31,37H,6-7,9,13,17-20,22H2,1-5H3/t31?,35-,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H44N2O2
Molecular Weight 536.75
AlogP 8.42
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2234761
PubChem 76333313
CONTENTS