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YM44778

CAT: 0931-T29184-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T29184-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
173941-74-7
Target
Others, Neurokinin receptor
Related Pathways
Neuroscience, Others, GPCR/G Protein
Bioactivity
YM44778 is a NK1-receptor antagonist for treating restless legs syndrome.
Smiles
O=C1NC2(C=3C(C1)=CC=CC3)CCN(CCC(CN(C(=O)C4=CC(OC)=C(OC)C(OC)=C4)C)C5=CC(Cl)=C(Cl)C=C5)CC2
Molecular Formula
C34H39Cl2N3O5
Molecular Weight
640.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

YM-44778

structure in first source

CAS Number173941-74-7
PubChem CID9852373
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(3-oxospiro[2,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
Molecular FormulaC34H39Cl2N3O5
Molecular Weight640.6
XLogP5.5
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity951
SMILES
CN(CC(CCN1CCC2(CC1)C3=CC=CC=C3CC(=O)N2)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC(=C(C(=C5)OC)OC)OC
InChI
InChI=1S/C34H39Cl2N3O5/c1-38(33(41)25-18-29(42-2)32(44-4)30(19-25)43-3)21-24(22-9-10-27(35)28(36)17-22)11-14-39-15-12-34(13-16-39)26-8-6-5-7-23(26)20-31(40)37-34/h5-10,17-19,24H,11-16,20-21H2,1-4H3,(H,37,40)
InChIKey
RMRHFQVHSFCBEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of YM-44778
CAS: 173941-74-7
CID: 9852373
Formula: C34H39Cl2N3O5
MW: 640.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.6
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass639.2266767
Monoisotopic Mass639.2266767
Topological Polar Surface Area80.3 Ų
Heavy Atom Count44
Formal Charge0
Complexity951
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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