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Cbl-b-IN-1

CAT: 0607-BA7372-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7372-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2368841-84-1
Form
A solid
Molecular Formula
C29H34N6O2
Molecular Weight
498.62
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Cbl-b-IN-1
CAS Number2368841-84-1
PubChem CID139360969
IUPAC Name4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
Molecular FormulaC29H34N6O2
Molecular Weight498.6
XLogP2.4
Topological Polar Surface Area85.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity842
SMILES
CN1C=NN=C1CC2(COC2)C3=CC(=CC=C3)NC(=O)C4=CC(=CC(=N4)C5CC5)CN6CCC7(C6)CC7
InChI
InChI=1S/C29H34N6O2/c1-34-19-30-33-26(34)14-29(17-37-18-29)22-3-2-4-23(13-22)31-27(36)25-12-20(11-24(32-25)21-5-6-21)15-35-10-9-28(16-35)7-8-28/h2-4,11-13,19,21H,5-10,14-18H2,1H3,(H,31,36)
InChIKey
VXMQSDNIOKDJHW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cbl-b-IN-1
CAS: 2368841-84-1
CID: 139360969
Formula: C29H34N6O2
MW: 498.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.6
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass498.27432435
Monoisotopic Mass498.27432435
Topological Polar Surface Area85.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity842
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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