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Nampt-IN-3

CAT: 0607-BA3116-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3116-1Size:1 mg
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CAS Number
2121591-52-2
Form
A solid
Molecular Formula
C29H25N7O2
Molecular Weight
503.55
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Nampt-IN-3
CAS Number2121591-52-2
PubChem CID137634086
IUPAC NameN-(2-aminophenyl)-4-[[4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]triazol-1-yl]methyl]benzamide
Molecular FormulaC29H25N7O2
Molecular Weight503.6
XLogP2.8
Topological Polar Surface Area128
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity766
SMILES
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CN3C=C(N=N3)C4=CC=C(C=C4)C(=O)NCC5=CN=CC=C5
InChI
InChI=1S/C29H25N7O2/c30-25-5-1-2-6-26(25)33-29(38)24-9-7-20(8-10-24)18-36-19-27(34-35-36)22-11-13-23(14-12-22)28(37)32-17-21-4-3-15-31-16-21/h1-16,19H,17-18,30H2,(H,32,37)(H,33,38)
InChIKey
LSGNVZAEAAZOEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nampt-IN-3
CAS: 2121591-52-2
CID: 137634086
Formula: C29H25N7O2
MW: 503.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.6
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass503.20697307
Monoisotopic Mass503.20697307
Topological Polar Surface Area128 Ų
Heavy Atom Count38
Formal Charge0
Complexity766
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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