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Otenabant hydrochloride

CAT: 0931-T1796-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T1796-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
686347-12-6
Target
Cannabinoid Receptor
Related Pathways
GPCR/G Protein
Purity
>99.99%
Bioactivity
Otenabant hydrochloride (Otenabant) (CP-945598) is a competitive, high affinity, selective antagonist of the CB1 receptor (Ki: 0.7 nM) .
Smiles
Cl.CCNC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)C(N)=O
Molecular Formula
C25H26Cl3N7O
Molecular Weight
546.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Otenabant hydrochloride
CAS Number686347-12-6
PubChem CID16223963
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide;hydrochloride
Molecular FormulaC25H26Cl3N7O
Molecular Weight546.9
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity729
SMILES
CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N.Cl
InChI
InChI=1S/C25H25Cl2N7O.ClH/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27;/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35);1H
InChIKey
KPYUQCJBZGQHPL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Otenabant hydrochloride
CAS: 686347-12-6
CID: 16223963
Formula: C25H26Cl3N7O
MW: 546.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass545.126442
Monoisotopic Mass545.126442
Topological Polar Surface Area102 Ų
Heavy Atom Count36
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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