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Vildagliptin Related Compound 2

CAT: 0926-IV176584-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-IV176584-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1789703-37-2
Smiles
C1CC2C (=N) N (CC (=O) N2C1) C34CC5CC (C3) CC (C5) (C4) O
Molecular Formula
C17H25N3O2
Molecular Weight
303.4 g/mol
Controlled
No

Chemical Information

Hexahydro-2-(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)-1-iminopyrrolo(1,2-a)pyrazin-4(1H)-one
CAS Number1789703-37-2
PubChem CID138112580
IUPAC Name2-(3-hydroxy-1-adamantyl)-1-imino-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-4-one
Molecular FormulaC17H25N3O2
Molecular Weight303.4
XLogP0.9
Topological Polar Surface Area67.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity546
SMILES
C1CC2C(=N)N(CC(=O)N2C1)C34CC5CC(C3)CC(C5)(C4)O
InChI
InChI=1S/C17H25N3O2/c18-15-13-2-1-3-19(13)14(21)9-20(15)16-5-11-4-12(6-16)8-17(22,7-11)10-16/h11-13,18,22H,1-10H2
InChIKey
ZZYCWDSBZNHPIN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexahydro-2-(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)-1-iminopyrrolo(1,2-a)pyrazin-4(1H)-one
CAS: 1789703-37-2
CID: 138112580
Formula: C17H25N3O2
MW: 303.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.4
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass303.19467705
Monoisotopic Mass303.19467705
Topological Polar Surface Area67.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity546
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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