chempirical

Olodaterol hydrochloride

C21H27ClN2O5CAS 869477-96-3422.91 g/mol

Open in Covalent MOL file
OHNHOOHOONHHCl
AlcoholEtherPhenolSecondary amine

Properties

Molecular formula
C21H27ClN2O5
Molar mass
422.91 g/mol
Exact mass
422.1608 Da
logP
3.45Crippen estimate
Polar surface area
103.5 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
7
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
869477-96-3
SMILES
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(O)=N3)cc1.Cl
InChIKey
KCEHVJZZIGJAAW-FERBBOLQSA-N
InChI
InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1

Weigh it out

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

Names and synonyms

3 names
  • 2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-, hydrochloride (1:1)
  • 2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]-, monohydrochloride
  • BI 1744 hydrochloride

Work with Olodaterol 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

Similar compounds

Olodaterol868049-49-495 % similar Midodrine hydrochloride3092-17-934 % similar 8-[(2R)-2-Oxiranyl]-6-(phenylmethoxy)-2H-1,4-benzoxazin-3(4H)-one869478-12-633 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook