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PDE12-IN-3

CAT: 0607-BA8181-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8181-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1803357-22-3
Form
A solid
Molecular Formula
C29H25N5O3
Molecular Weight
491.54
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Pde12-IN-3
CAS Number1803357-22-3
PubChem CID138454777
IUPAC Name3-[6-[3-(hydroxymethyl)-2-phenylmorpholine-4-carbonyl]-1-methylbenzimidazol-2-yl]-1H-indole-6-carbonitrile
Molecular FormulaC29H25N5O3
Molecular Weight491.5
XLogP2.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity871
SMILES
CN1C2=C(C=CC(=C2)C(=O)N3CCOC(C3CO)C4=CC=CC=C4)N=C1C5=CNC6=C5C=CC(=C6)C#N
InChI
InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3
InChIKey
BFUYKHPXWBXKQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pde12-IN-3
CAS: 1803357-22-3
CID: 138454777
Formula: C29H25N5O3
MW: 491.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass491.19573968
Monoisotopic Mass491.19573968
Topological Polar Surface Area107 Ų
Heavy Atom Count37
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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