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ELN441958

CAT: 1568-C01254-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C01254-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
913064-47-8
SKU
C01254-5mg
Target
Bradykinin Receptor
Applications
GPCR & G Protein
Additionnal Information
ELN-441958 is a potent, neutral, competitive and selective bradykinin B1 receptor antagonist with a Ki of 0.26 nM against native human bradykinin B1 receptor.
Storage Conditions
3 years -20°C powder

Chemical Information

7-Chloro-2-(3-((9-(pyridin-4-yl)-3,9-diazaspiro(5.5)undecan-3-yl)carbonyl)phenyl)-2,3-dihydroisoindol-1-one
CAS Number913064-47-8
PubChem CID11848206
IUPAC Name7-chloro-2-[3-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]-3H-isoindol-1-one
Molecular FormulaC29H29ClN4O2
Molecular Weight501.0
XLogP4.4
Topological Polar Surface Area56.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity799
SMILES
C1CN(CCC12CCN(CC2)C(=O)C3=CC(=CC=C3)N4CC5=C(C4=O)C(=CC=C5)Cl)C6=CC=NC=C6
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
InChIKey
ARYQHSWJGHCGJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-Chloro-2-(3-((9-(pyridin-4-yl)-3,9-diazaspiro(5.5)undecan-3-yl)carbonyl)phenyl)-2,3-dihydroisoindol-1-one
CAS: 913064-47-8
CID: 11848206
Formula: C29H29ClN4O2
MW: 501.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.0
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass500.1979039
Monoisotopic Mass500.1979039
Topological Polar Surface Area56.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity799
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

Alternative Products

CatalogName
B5925-5ELN441958

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