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Ivabradine Impurity 1

CAT: 1299-RM-I220220-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I220220-01Size:10 mg
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CAS Number
2247881-26-9
Synonyms
3- (3- (((3-hydroxy-4-methoxybicyclo[4.2.0]octa-1 (6),2,4-trien-7-yl) methyl) (methyl) amino) propyl) -7,8-dimethoxy-4,5-dihydro-1H-benzo[d]azepin-2 (3H) -one
Molecular Formula
C26H34N2O5
Molecular Weight
454.56
Target Alternative Name
Ivabradine
Product Name Synonym
3- (3- (((3-hydroxy-4-methoxybicyclo[4.2.0]octa-1 (6),2,4-trien-7-yl) methyl) (methyl) amino) propyl) -7,8-dimethoxy-4,5-dihydro-1H-benzo[d]azepin-2 (3H) -one

Chemical Information

3-[3-[(3-hydroxy-4-methoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CAS Number2247881-26-9
PubChem CID129011680
IUPAC Name3-[3-[(3-hydroxy-4-methoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
Molecular FormulaC26H34N2O5
Molecular Weight454.6
XLogP2.1
Topological Polar Surface Area71.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity648
SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)O
InChI
InChI=1S/C26H34N2O5/c1-27(16-20-10-19-11-22(29)23(31-2)15-21(19)20)7-5-8-28-9-6-17-12-24(32-3)25(33-4)13-18(17)14-26(28)30/h11-13,15,20,29H,5-10,14,16H2,1-4H3
InChIKey
CKPWHHKAGYLHEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-[3-[(3-hydroxy-4-methoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
CAS: 2247881-26-9
CID: 129011680
Formula: C26H34N2O5
MW: 454.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.6
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass454.24677219
Monoisotopic Mass454.24677219
Topological Polar Surface Area71.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity648
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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