PNU109291   Click here for help

GtoPdb Ligand ID: 3228

Synonyms: PNU 109291 | PNU-109,291 | PNU-109291
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 1
Rotatable bonds 7
Topological polar surface area 54.04
Molecular weight 409.24
XLogP 3.14
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)c1ccc2c(c1)CCOC2CCN1CCN(CC1)c1ccc(cc1)OC
Isomeric SMILES CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(CC1)c1ccc(cc1)OC
InChI InChI=1S/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28)/t23-/m0/s1
InChI Key UDLSEQDYARNKTL-QHCPKHFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S)-1-{2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl}-N-methyl-3,4-dihydro-1H-2-benzopyran-6-carboxamide
Synonyms Click here for help
PNU 109291 | PNU-109,291 | PNU-109291
Database Links Click here for help
CAS Registry No. 187665-60-7 (source: Scifinder)
ChEMBL Ligand CHEMBL71838
GtoPdb PubChem SID 178100285
PubChem CID 9909448
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