(2-ADAMANTAN-2-YL-BENZO[H]QUINOLIN-4-YL)-(1,4-DIHYDRO-PYRIDIN-2-YL)-METHANOL

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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 QHUGZWIDUMOJJR-UHFFFAOYSA-N
Smiles OC(C1=CCC=CN1)c2cc(nc3c2ccc4ccccc34)C5C6CC7CC(CC5C7)C6
InChI
InChI=1S/C29H30N2O/c32-29(25-7-3-4-10-30-25)24-16-26(27-20-12-17-11-18(14-20)15-21(27)13-17)31-28-22-6-2-1-5-19(22)8-9-23(24)28/h1-2,4-10,16-18,20-21,27,29-30,32H,3,11-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30N2O
Molecular Weight 422.56
AlogP 4.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 45.15
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2281471
PubChem 76330917
CONTENTS