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

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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 CKMCIYMQUMFGMU-JXVZUCHFSA-N
Smiles CCCNc1ccc2C(=O)N(C[C@@]3(C)CCC[C@@]4(C)C3CCc5cc(ccc45)C(C)C)C(=O)c6cccc1c26
InChI
InChI=1S/C35H42N2O2/c1-6-19-36-29-15-13-27-31-25(29)9-7-10-26(31)32(38)37(33(27)39)21-34(4)17-8-18-35(5)28-14-11-23(22(2)3)20-24(28)12-16-30(34)35/h7,9-11,13-15,20,22,30,36H,6,8,12,16-19,21H2,1-5H3/t30?,34-,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H42N2O2
Molecular Weight 522.72
AlogP 7.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 49.41
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2234760
PubChem 76315134
CONTENTS