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Cabergoline EP Impurity D

CAT: 1596-AR-C01041-04Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01041-04Size:50 Units
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CAS Number
85329-86-8
Synonyms
(6aR,9R,10aR) -7-allyl-N- (3- (dimethylamino) propyl) -4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide; Desethylcarbamoyl Cabergoline; N-[3- (Dimethylamino) propyl]-6- (2-propen-1-yl) - (8?) -ergoline-8-carboxamide; (5R,8R,10R) -6-Allyl-N-[3- (dimethylamino) propyl]ergoline-8-carboxamide; FCE 21590; Cabergoline EP Impurity D
Molecular Formula
C23H32N4O
Molecular Weight
380.54
API Name
Cabergoline

Chemical Information

N-(3-(Dimethylamino)propyl)-6-(2-propenyl)-ergoline-8-carboxamide, (8beta)-
CAS Number85329-86-8
PubChem CID10927015
IUPAC Name(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular FormulaC23H32N4O
Molecular Weight380.5
XLogP2.7
Topological Polar Surface Area51.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity565
SMILES
CN(C)CCCNC(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C
InChI
InChI=1S/C23H32N4O/c1-4-10-27-15-17(23(28)24-9-6-11-26(2)3)12-19-18-7-5-8-20-22(18)16(14-25-20)13-21(19)27/h4-5,7-8,14,17,19,21,25H,1,6,9-13,15H2,2-3H3,(H,24,28)/t17-,19-,21-/m1/s1
InChIKey
JJTHJEHDIBAMMM-YFVAEKQCSA-N
Chemical Structure
2D Structure
2D structure of N-(3-(Dimethylamino)propyl)-6-(2-propenyl)-ergoline-8-carboxamide, (8beta)-
CAS: 85329-86-8
CID: 10927015
Formula: C23H32N4O
MW: 380.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight380.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass380.25761166
Monoisotopic Mass380.25761166
Topological Polar Surface Area51.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity565
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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