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RE-33

CAT: 0804-HY-156717Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-156717Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
RE-33 is an analgesic compound. RE-33 has blood brain barrier penetration ability[1].
CAS Number
2923520-98-1
UNSPSC
12352005
Target
Drug Isomer
Type
Reference compound
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/re-33.html
Solubility
10 mM in DMSO
Smiles
O=C(OC)OCN(C1=C2C)C([C@@](N3C(C4=C(N5N=CC=N5)C=CC(OC)=C4)=O)(CCC3)C)=NC1=CC=C2Cl
Molecular Formula
C26H27ClN6O5
Molecular Weight
538.98
References & Citations
[1]Zhang Aiqin, et al. Condensed ring compound with analgesic activity and preparation method and application thereof. Patent. CN115925699.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate
CAS Number2923520-98-1
PubChem CID169450627
IUPAC Name[6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate
Molecular FormulaC26H27ClN6O5
Molecular Weight539.0
XLogP4.4
Topological Polar Surface Area114
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity864
SMILES
CC1=C(C=CC2=C1N(C(=N2)[C@@]3(CCCN3C(=O)C4=C(C=CC(=C4)OC)N5N=CC=N5)C)COC(=O)OC)Cl
InChI
InChI=1S/C26H27ClN6O5/c1-16-19(27)7-8-20-22(16)31(15-38-25(35)37-4)24(30-20)26(2)10-5-13-32(26)23(34)18-14-17(36-3)6-9-21(18)33-28-11-12-29-33/h6-9,11-12,14H,5,10,13,15H2,1-4H3/t26-/m0/s1
InChIKey
BOPZMUIEADKPJZ-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of [6-chloro-2-[(2S)-1-[5-methoxy-2-(triazol-2-yl)benzoyl]-2-methylpyrrolidin-2-yl]-7-methylbenzimidazol-1-yl]methyl methyl carbonate
CAS: 2923520-98-1
CID: 169450627
Formula: C26H27ClN6O5
MW: 539.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.0
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass538.1731457
Monoisotopic Mass538.1731457
Topological Polar Surface Area114 Ų
Heavy Atom Count38
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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