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SSR 146977 hydrochloride

CAT: 0607-B7350-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B7350-50Size:50 mg
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Description
NK3 receptor antagonist
CAS Number
264618-44-2
Product Name Alternative
(R,Z)-N'-(1-(3-(1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl)propyl)-4-phenylpiperidin-4-yl)-N,N-dimethylcarbamimidic acid hydrochloride
Field of Research
GPCR G protein NK3 Receptor
Form
Pale yellow solid
Solubility
<65.81mg/ml in DMSO; <65.81mg/ml in ethanol
Smiles
CN(/C(O)=N/C(CC1)(C2=CC=CC=C2)CCN1CCC[C@]3(C4=CC(Cl)=C(Cl)C=C4)CCCN(C(C5=CC=CC=C5)=O)C3)C.Cl
Molecular Formula
C35H42Cl2N4O2·HCl
Molecular Weight
658.11
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Ssr 146977

a tachykinin NK3 receptor antagonist; structure in first source

CAS Number264618-44-2
PubChem CID9938990
IUPAC Name3-[1-[3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea
Molecular FormulaC35H42Cl2N4O2
Molecular Weight621.6
XLogP6.8
Topological Polar Surface Area55.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity914
SMILES
CN(C)C(=O)NC1(CCN(CC1)CCC[C@@]2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5
InChI
InChI=1S/C35H42Cl2N4O2/c1-39(2)33(43)38-35(28-13-7-4-8-14-28)19-23-40(24-20-35)21-9-17-34(29-15-16-30(36)31(37)25-29)18-10-22-41(26-34)32(42)27-11-5-3-6-12-27/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3,(H,38,43)/t34-/m0/s1
InChIKey
XWPBINGFFFZAOZ-UMSFTDKQSA-N
Chemical Structure
2D Structure
2D structure of Ssr 146977
CAS: 264618-44-2
CID: 9938990
Formula: C35H42Cl2N4O2
MW: 621.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight621.6
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass620.2684820
Monoisotopic Mass620.2684820
Topological Polar Surface Area55.9 Ų
Heavy Atom Count43
Formal Charge0
Complexity914
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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