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Tadalafil Impurity 167

CAT: 1299-RM-T041497-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T041497-04Size:100 mg
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CAS Number
2169949-07-7
Synonyms
Methyl (1R,3R) -1- (benzo[d][1,3]dioxol-5-yl) -2- (2-ethoxyacetyl) -2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Molecular Formula
C24H24N2O6
Molecular Weight
436.46
Target Alternative Name
Tadalafil
Product Name Synonym
Methyl (1R,3R) -1- (benzo[d][1,3]dioxol-5-yl) -2- (2-ethoxyacetyl) -2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

Chemical Information

methyl (1R,3R)-1-(benzo[d][1,3]dioxol-5-yl)-2-(2-ethoxyacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CAS Number2169949-07-7
PubChem CID177832641
IUPAC Namemethyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2-ethoxyacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Molecular FormulaC24H24N2O6
Molecular Weight436.5
XLogP3.1
Topological Polar Surface Area90.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity704
SMILES
CCOCC(=O)N1[C@H](CC2=C([C@H]1C3=CC4=C(C=C3)OCO4)NC5=CC=CC=C25)C(=O)OC
InChI
InChI=1S/C24H24N2O6/c1-3-30-12-21(27)26-18(24(28)29-2)11-16-15-6-4-5-7-17(15)25-22(16)23(26)14-8-9-19-20(10-14)32-13-31-19/h4-10,18,23,25H,3,11-13H2,1-2H3/t18-,23-/m1/s1
InChIKey
ZIAXMVRBMFFFPO-WZONZLPQSA-N
Chemical Structure
2D Structure
2D structure of methyl (1R,3R)-1-(benzo[d][1,3]dioxol-5-yl)-2-(2-ethoxyacetyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CAS: 2169949-07-7
CID: 177832641
Formula: C24H24N2O6
MW: 436.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass436.16343649
Monoisotopic Mass436.16343649
Topological Polar Surface Area90.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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