chempirical

Landiolol

C25H39N3O8CAS 133242-30-5509.60 g/mol

Open in Covalent MOL file
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AcetalAlcoholEsterEtherSecondary amine

Properties

Molecular formula
C25H39N3O8
Molar mass
509.60 g/mol
Exact mass
509.2737 Da
logP
0.89Crippen estimate
Polar surface area
131.3 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
13
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
133242-30-5
SMILES
CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCN=C(O)N3CCOCC3)cc2)O1
InChIKey
WMDSZGFJQKSLLH-RBBKRZOGSA-N
InChI
InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1

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Names and synonyms

3 names
  • Benzenepropanoic acid, 4-[(2S)-2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl ester
  • Benzenepropanoic acid, 4-[2-hydroxy-3-[[2-[(4-morpholinylcarbonyl)amino]ethyl]amino]propoxy]-, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester, [S-(R*,R*)]-
  • ONO 1101

Work with Landiolol

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

Similar compounds

Landiolol hydrochloride144481-98-196 % similar Esmolol81147-92-440 % similar Esmolol hydrochloride81161-17-338 % similar Metoprolol succinate98418-47-435 % similar Metoprolol tartrate56392-17-733 % similar Betaxolol63659-18-733 % similar Metoprolol37350-58-632 % similar Propafenone54063-53-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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