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53661-29-3 | 3-hydroxy-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS No: 53661-29-3 Catalog No: AG00IW3X MDL No:MFCD02571745
Product Description
Catalog Number:
AG00IW3X
Chemical Name:
3-hydroxy-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CAS Number:
53661-29-3
Molecular Formula:
C16H14N2O
Molecular Weight:
250.2952
MDL Number:
MFCD02571745
IUPAC Name:
3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
InChI:
InChI=1S/C16H14N2O/c17-10-14-12-8-4-5-9-13(12)15(18-16(14)19)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
InChI Key:
FEVDPUCGQBSYBW-UHFFFAOYSA-N
SMILES:
N#Cc1c(O)nc(c2c1CCCC2)c1ccccc1
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.111g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
250.301g/mol
Monoisotopic Mass:
250.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11β-hydroxydehydrogenase 1 (11β-HSD1). | Bioorganic & medicinal chemistry letters 20111115 |
| A substrate-free activity-based protein profiling screen for the discovery of selective PREPL inhibitors. | Journal of the American Chemical Society 20110803 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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