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N-Boc Alogliptin

CAT: 0572-TRC-B477780-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B477780-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246610-74-1
Hazard Statement
No Data Available
Smiles
C(N1C(=CC(=O)N(C)C1=O)N2C[C@H](NC(OC(C)(C)C)=O)CCC2)C3=C(C#N)C=CC=C3
Molecular Formula
C23H29N5O4
Molecular Weight
439.51

Chemical Information

N-Boc Alogliptin
CAS Number1246610-74-1
PubChem CID46918045
IUPAC Nametert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate
Molecular FormulaC23H29N5O4
Molecular Weight439.5
XLogP2.2
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity824
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCN(C1)C2=CC(=O)N(C(=O)N2CC3=CC=CC=C3C#N)C
InChI
InChI=1S/C23H29N5O4/c1-23(2,3)32-21(30)25-18-10-7-11-27(15-18)19-12-20(29)26(4)22(31)28(19)14-17-9-6-5-8-16(17)13-24/h5-6,8-9,12,18H,7,10-11,14-15H2,1-4H3,(H,25,30)/t18-/m1/s1
InChIKey
VKXJOQVLADBJKD-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of N-Boc Alogliptin
CAS: 1246610-74-1
CID: 46918045
Formula: C23H29N5O4
MW: 439.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass439.22195442
Monoisotopic Mass439.22195442
Topological Polar Surface Area106 Ų
Heavy Atom Count32
Formal Charge0
Complexity824
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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