(R)-8-(Benzyloxy)-5-(2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)quinolin-2(1H)-one

C₃₁H₃₄N₂O₃CAS 435273-75-9482.62 g/mol

Open in Covalent MOL file

Alcohol Ether Secondary amine

Properties

Molecular formula: C₃₁H₃₄N₂O₃
Molar mass: 482.62 g/mol
Exact mass: 482.2569 Da
logP: 5.02Crippen estimate
Polar surface area: 74.4 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 9
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

435273-75-9

SMILES

CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)OCC5=CC=CC=C5)O)CC

InChIKey

OTINTMLHLKCOBW-NDEPHWFRSA-N

InChI

InChI=1S/C31H34N2O3/c1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20/h5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35)/t28-/m0/s1

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Names and synonyms

1 names

Indacaterol intermediate

Work with (R)-8-(Benzyloxy)-5-(2-((5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl)quinolin-2(1H)-one

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

Indacaterol maleate753498-25-862 % similar Indacaterol312753-06-346 % similar 8-Benzyloxy-5-(2-bromoacetyl)-2-hydroxyquinoline100331-89-343 % similar 5-((1R)-2-Bromo-1-hydroxyethyl)-8-phenylmethoxy-1H-quinolin-2-one530084-79-835 % similar Alpha1-(((1,1-Dimethylethyl)amino)methyl)-4-(phenylmethoxy)-1,3-benzenedimethanol56796-66-835 % similar (R)-N-(2-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)phenyl)formamide201677-59-032 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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