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ELN 441958

CAS No.:
913064-47-8
Catalog Number:
AG00GU8E
Molecular Formula:
C29H29ClN4O2
Molecular Weight:
501.0192
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$640
- +
10mg
99%
1 week
United States
$890
- +
50mg
99%
1 week
United States
$2557
- +
Product Description
Catalog Number:
AG00GU8E
Chemical Name:
ELN 441958
CAS Number:
913064-47-8
Molecular Formula:
C29H29ClN4O2
Molecular Weight:
501.0192
MDL Number:
MFCD27665467
IUPAC Name:
7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one
InChI:
InChI=1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2
InChI Key:
ARYQHSWJGHCGJS-UHFFFAOYSA-N
SMILES:
O=C(c1cccc(c1)N1Cc2c(C1=O)c(Cl)ccc2)N1CCC2(CC1)CCN(CC2)c1ccncc1
UNII:
G62X909Y89
Properties
Complexity:
799  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
500.198g/mol
Formal Charge:
0
Heavy Atom Count:
36  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
501.027g/mol
Monoisotopic Mass:
500.198g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
56.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4  
Literature
Title Journal
Pharmacological, pharmacokinetic, and primate analgesic efficacy profile of the novel bradykinin B1 Receptor antagonist ELN441958. The Journal of pharmacology and experimental therapeutics 20070801
Properties