Ivabradine Oxalate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₉H₃₆N₂O₉-₂

Molecular Weight

556.6 g/mol

InChI Key

BOHZBFAHOBOJOS-ZMBIFBSDSA-L

1 2D Structure

Ivabradine Oxalate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;oxalate

2.1.2 InChI

InChI=1S/C27H36N2O5.C2H2O4/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;3-1(4)2(5)6/h12-14,16,21H,6-11,15,17H2,1-5H3;(H,3,4)(H,5,6)/p-2/t21-;/m1./s1

2.1.3 InChI Key

BOHZBFAHOBOJOS-ZMBIFBSDSA-L

2.1.4 Canonical SMILES

CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)OC)OC.C(=O)(C(=O)[O-])[O-]

2.1.5 Isomeric SMILES

CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC.C(=O)(C(=O)[O-])[O-]

2.2 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₆N₂O₉-₂
Molecular Weight	556.6 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	556.24208073 g/mol
Monoisotopic Mass	556.24208073 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	40
Formal Charge	-2
Complexity	724
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2