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Prucalopride Impurity 59

CAT: 1299-RM-P181259-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P181259-01Size:10 mg
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CAS Number
2245785-75-3
Synonyms
5-chloro-4- (((3S,4S,5R) -3-hydroxy-2,5-bis (hydroxymethyl) -4- (((2S,3R,4S,5R,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) tetrahydrofuran-2-yl) amino) -N- (1- (3-methoxypropyl) piperidin-4-yl) -2,3-dihydrobenzofuran-7-carboxamide
Molecular Formula
C30H46ClN3O13
Molecular Weight
692.16
Target Alternative Name
Prucalopride
Product Name Synonym
5-chloro-4- (((3S,4S,5R) -3-hydroxy-2,5-bis (hydroxymethyl) -4- (((2S,3R,4S,5R,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) tetrahydrofuran-2-yl) amino) -N- (1- (3-methoxypropyl) piperidin-4-yl) -2,3-dihydrobenzofuran-7-carboxamide

Chemical Information

5-chloro-4-[[(3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]amino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CAS Number2245785-75-3
PubChem CID142438255
IUPAC Name5-chloro-4-[[(3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]amino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
Molecular FormulaC30H46ClN3O13
Molecular Weight692.1
XLogP-1.4
Topological Polar Surface Area232
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Heavy Atom Count47
Formal Charge0
Complexity1010
SMILES
COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)NC4([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)CO)Cl
InChI
InChI=1S/C30H46ClN3O13/c1-43-9-2-6-34-7-3-15(4-8-34)32-28(42)17-11-18(31)21(16-5-10-44-25(16)17)33-30(14-37)27(41)26(20(13-36)47-30)46-29-24(40)23(39)22(38)19(12-35)45-29/h11,15,19-20,22-24,26-27,29,33,35-41H,2-10,12-14H2,1H3,(H,32,42)/t19-,20-,22+,23+,24-,26-,27+,29+,30?/m1/s1
InChIKey
QSSIKKIVQUEFCG-DUMKTDECSA-N
Chemical Structure
2D Structure
2D structure of 5-chloro-4-[[(3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]amino]-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CAS: 2245785-75-3
CID: 142438255
Formula: C30H46ClN3O13
MW: 692.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight692.1
XLogP3-1.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count13
Exact Mass691.2719162
Monoisotopic Mass691.2719162
Topological Polar Surface Area232 Ų
Heavy Atom Count47
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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