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U-101017

CAT: 0931-T17188-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T17188-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170568-47-5
Target
Others, GABA Receptor
Related Pathways
Neuroscience, Others, Membrane transporter/Ion channel
Bioactivity
U-101017 is a partial benzodiazepine receptor and GABAA receptor agonist.
Smiles
C(OC(C)(C)C)(=O)C1=C2N(C=3C(C(C(=O)N4C[C@@H](C)N[C@@H](C)C4)=C2)=CC(Cl)=CC3)C=N1
Molecular Formula
C23H27ClN4O3
Molecular Weight
442.94
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Imidazo(1,5-a)quinoline-3-carboxylic acid, 7-chloro-5-((3,5-dimethyl-1-piperazinyl)carbonyl)-, 1,1-dimethylethyl ester, cis-
CAS Number170568-47-5
PubChem CID9868017
IUPAC Nametert-butyl 7-chloro-5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]imidazo[1,5-a]quinoline-3-carboxylate
Molecular FormulaC23H27ClN4O3
Molecular Weight442.9
XLogP4.7
Topological Polar Surface Area75.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity689
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C(=O)C2=CC3=C(N=CN3C4=C2C=C(C=C4)Cl)C(=O)OC(C)(C)C
InChI
InChI=1S/C23H27ClN4O3/c1-13-10-27(11-14(2)26-13)21(29)17-9-19-20(22(30)31-23(3,4)5)25-12-28(19)18-7-6-15(24)8-16(17)18/h6-9,12-14,26H,10-11H2,1-5H3/t13-,14+
InChIKey
JOJRKTAQXYPHBT-OKILXGFUSA-N
Chemical Structure
2D Structure
2D structure of Imidazo(1,5-a)quinoline-3-carboxylic acid, 7-chloro-5-((3,5-dimethyl-1-piperazinyl)carbonyl)-, 1,1-dimethylethyl ester, cis-
CAS: 170568-47-5
CID: 9868017
Formula: C23H27ClN4O3
MW: 442.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.9
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass442.1771684
Monoisotopic Mass442.1771684
Topological Polar Surface Area75.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity689
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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