ACQ090   Click here for help

GtoPdb Ligand ID: 2076

Synonyms: NVP ACQ090
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 48.91
Molecular weight 526.31
XLogP 5.68
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cn1)CC(CN1CC2CCCCC2C(C1)C(=O)N1CCN(CC1)c1ccc(c(c1)F)F)C
Isomeric SMILES COc1ccc(cn1)CC(CN1C[C@@H]2CCCC[C@@H]2[C@@H](C1)C(=O)N1CCN(CC1)c1ccc(c(c1)F)F)C
InChI InChI=1S/C30H40F2N4O2/c1-21(15-22-7-10-29(38-2)33-17-22)18-34-19-23-5-3-4-6-25(23)26(20-34)30(37)36-13-11-35(12-14-36)24-8-9-27(31)28(32)16-24/h7-10,16-17,21,23,25-26H,3-6,11-15,18-20H2,1-2H3/t21?,23-,25-,26+/m0/s1
InChI Key RDSAUPRYZCQORM-RIVQXRJNSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
[(4S,4aS,8aR)-2-[3-(6-methoxypyridin-3-yl)-2-methylpropyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
Synonyms Click here for help
NVP ACQ090
Database Links Click here for help
GtoPdb PubChem SID 135650751
PubChem CID 11443899
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