Ivabradine hydrochloride

C₂₇H₃₇ClN₂O₅CAS 148849-67-6505.05 g/mol

Open in Covalent MOL file

Amide Ether Lactam Tertiary amine

Properties

Molecular formula: C₂₇H₃₇ClN₂O₅
Molar mass: 505.05 g/mol
Exact mass: 504.2391 Da
logP: 3.73Crippen estimate
Polar surface area: 60.5 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 10
Stereocentres: Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed14.6% of notifiers
H360 May damage fertility or the unborn child12.5% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure12.5% of notifiers
H400 Very toxic to aquatic life85.4% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, P501

Identifiers

CAS number

148849-67-6

SMILES

COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl

InChIKey

HLUKNZUABFFNQS-ZMBIFBSDSA-N

InChI

InChI=1S/C27H36N2O5.ClH/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;/h12-14,16,21H,6-11,15,17H2,1-5H3;1H/t21-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-, hydrochloride (1:1)
2H-3-Benzazepin-2-one, 3-[3-[[(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-, monohydrochloride, (S)-
2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-, monohydrochloride
Bicyclo[4.2.0]octane, 2H-3-benzazepin-2-one deriv.
Corlentor
Procoralan
Corlanor

Work with Ivabradine hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ivabradine155974-00-8Free base

Similar compounds

2-[2-[2-[3-[[(7S)-3,4-Dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propylamino]ethyl]-4,5-dimethoxyphenyl]acetic acid1462470-54-760 % similar (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride866783-13-340 % similar (3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one1026016-83-035 % similar (±)-Tetrabenazine58-46-835 % similar 1,3-Dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2H-3-benzazepin-2-one148870-57-934 % similar Dl-Tetrahydropalmatine hydrochloride6024-85-734 % similar 3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one85175-59-334 % similar Allocryptopine485-91-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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