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AVE-0118

CAT: 0127-BUP07832-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07832-04Size:50 mg
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CAS Number
498577-53-0
Synonyms
AVE 0118, AVE0118
Purity
=95%
Smiles
C(NCCC=1C=CC=NC1)(=O)C2=C(C=CC=C2)C3=C(CNC(CC4=CC=C(OC)C=C4)=O)C=CC=C3

Chemical Information

Ave-0118

potassium channel blocker that inhibits the I(Kur) current

CAS Number498577-53-0
PubChem CID9811357
IUPAC Name2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N-(2-pyridin-3-ylethyl)benzamide
Molecular FormulaC30H29N3O3
Molecular Weight479.6
XLogP4.4
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity678
SMILES
COC1=CC=C(C=C1)CC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCCC4=CN=CC=C4
InChI
InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
InChIKey
CHDSRMIDIQABTP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ave-0118
CAS: 498577-53-0
CID: 9811357
Formula: C30H29N3O3
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass479.22089180
Monoisotopic Mass479.22089180
Topological Polar Surface Area80.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T131221-01Compound N060-0118
MBS5796618Compound 0118-0244
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