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RE-33

CAT: 0931-T81307-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81307-01Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2923520-98-1
Target
Others
Related Pathways
Others
Bioactivity
RE-33 is an analgesic compound with the ability to penetrate the blood-brain barrier [1].
Smiles
C(OC(OC)=O)N1C(=NC=2C1=C(C)C(Cl)=CC2)[C@@]3(C)N(C(=O)C4=C(C=CC(OC)=C4)N5N=CC=N5)CCC3
Molecular Formula
C26H27ClN6O5
Molecular Weight
538.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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