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Cabergoline Impurity 10

CAT: 1299-RM-C012710-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C012710-04Size:100 mg
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CAS Number
856676-33-0
Synonyms
(6aR,9S,10aR) -7-allyl-N- (3- (dimethylamino) propyl) -N- (ethylcarbamoyl) -4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide
Molecular Formula
C26H37N5O2
Molecular Weight
451.62
Target Alternative Name
Cabergoline
Product Name Synonym
(6aR,9S,10aR) -7-allyl-N- (3- (dimethylamino) propyl) -N- (ethylcarbamoyl) -4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide

Chemical Information

8S-Cabergoline
CAS Number856676-33-0
PubChem CID69869152
IUPAC Name(6aR,9S,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular FormulaC26H37N5O2
Molecular Weight451.6
XLogP3.4
Topological Polar Surface Area71.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity713
SMILES
CCNC(=O)N(CCCN(C)C)C(=O)[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C
InChI
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21+,23+/m0/s1
InChIKey
KORNTPPJEAJQIU-XKCSPQBFSA-N
Chemical Structure
2D Structure
2D structure of 8S-Cabergoline
CAS: 856676-33-0
CID: 69869152
Formula: C26H37N5O2
MW: 451.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass451.29472544
Monoisotopic Mass451.29472544
Topological Polar Surface Area71.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity713
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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