Ivabradine

C27H36N2O5CAS 155974-00-8468.59 g/mol

Open in Covalent MOL file
OOONNOO
AmideEtherLactamTertiary amine

Properties

Molecular formula
C27H36N2O5
Molar mass
468.59 g/mol
Exact mass
468.2624 Da
logP
3.31Crippen estimate
Polar surface area
60.5 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
10
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
155974-00-8
SMILES
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChIKey
ACRHBAYQBXXRTO-OAQYLSRUSA-N
InChI
InChI=1S/C27H36N2O5/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/t21-/m1/s1

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

Names and synonyms

7 names
  • Bicyclo[4.2.0]octane, 2H-3-benzazepin-2-one deriv.
  • 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-
  • 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-, (S)-
  • 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-2H-3-benzazepin-2-one
  • S 16257
  • S 16257-2
  • Coraxan

Work with Ivabradine

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.

Ivabradine hydrochloride148849-67-6Salt

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 acid1462470-54-762 % similar (1S)-4,5-Dimethoxy-1-[(methylamino)methyl]benzocyclobutane hydrochloride866783-13-337 % similar (3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-one1026016-83-036 % similar (±)-Tetrabenazine58-46-836 % similar 1,3-Dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2H-3-benzazepin-2-one148870-57-935 % similar 3-(3-Chloropropyl)-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one85175-59-335 % similar 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-434 % similar 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)64228-78-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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