7-trans-OH-PIPAT   Click here for help

GtoPdb Ligand ID: 951

Synonyms: 8-OH-PIPAT
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 23.47
Molecular weight 371.07
XLogP 4.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES IC=CCN(C1CCc2c(C1)c(O)ccc2)CCC
Isomeric SMILES I/C=C\CN([C@@H]1CCc2c(C1)c(O)ccc2)CCC
InChI InChI=1S/C16H22INO/c1-2-10-18(11-4-9-17)14-8-7-13-5-3-6-16(19)15(13)12-14/h3-6,9,14,19H,2,7-8,10-12H2,1H3/b9-4-/t14-/m1/s1
InChI Key QBXHUZJZYDSLRH-RXTQTKKPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(7R)-7-[[(Z)-3-iodoprop-2-enyl]-propylamino]-5,6,7,8-tetrahydronaphthalen-1-ol
Synonyms Click here for help
8-OH-PIPAT
Database Links Click here for help
ChEMBL Ligand CHEMBL1474532
GtoPdb PubChem SID 135649863
PubChem CID 6604758
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UniChem Connectivity Search for chemical match using the InChIKey QBXHUZJZYDSLRH-RXTQTKKPSA-N