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SM 16

CAT: 0926-PZA74978-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-PZA74978-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
614749-78-9
MDL Number
MFCD31657399
Smiles
CC1=NC (=CC=C1) C2=C (N=C (N2) C34CCC (CC3) (CC4) C (=O) N) C5=CC6=C (C=C5) OCO6
Molecular Formula
C25H26N4O3
Molecular Weight
430.5 g/mol
Controlled
No

Chemical Information

614749-78-9
CAS Number614749-78-9
PubChem CID10387982
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxamide
Molecular FormulaC25H26N4O3
Molecular Weight430.5
XLogP3.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity707
SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)C34CCC(CC3)(CC4)C(=O)N)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C25H26N4O3/c1-15-3-2-4-17(27-15)21-20(16-5-6-18-19(13-16)32-14-31-18)28-23(29-21)25-10-7-24(8-11-25,9-12-25)22(26)30/h2-6,13H,7-12,14H2,1H3,(H2,26,30)(H,28,29)
InChIKey
JUHTXZGCTPDXRU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 614749-78-9
CAS: 614749-78-9
CID: 10387982
Formula: C25H26N4O3
MW: 430.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass430.20049070
Monoisotopic Mass430.20049070
Topological Polar Surface Area103 Ų
Heavy Atom Count32
Formal Charge0
Complexity707
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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