8-(benzyloxy)-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase ID: 161449
• Molecular Formular: C28H31ClN2O4
• Molecular Mass: 495.00974
• Monoisotopic Mass: 494.19723516
• SMILES: c1c(ccc(c1)C[C@H](NC[C@@H](c1c2c(c(cc1)OCc1ccccc1)[nH]c(=O)cc2)O)C)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C[C@H](NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)OCc1ccccc1)O)C.Cl
• InChI: InChI=1S/C28H30N2O4.ClH/c1-19(16-20-8-10-22(33-2)11-9-20)29-17-25(31)23-12-14-26(28-24(23)13-15-27(32)30-28)34-18-21-6-4-3-5-7-21;/h3-15,19,25,29,31H,16-18H2,1-2H3,(H,30,32);1H/t19-,25+;/m1./s1
• InChIKey: IRSIRBLJGTWGAY-UFABNHQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(benzyloxy)-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC Traditional name: 8-(benzyloxy)-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1H-quinolin-2-one hydrochloride
• Synonyms: 5-[(1R)-1-Hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]-8-(phenylmethoxy)-2(1H)-quinolinone Hydrochloride; 8-O-Benzyl Carmoterol Hydrochloride

Database IDs

• CAS Number: 1052689-06-1
• PubChem SID: 162255584
• PubChem CID: 69288614

CALCULATED PROPERTIES

• Acid pKa: 12.313557
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1747372
• LogD (pH = 7.4): 2.1712544
• Log P: 4.363996
• Molar Refractivity: 135.8151 cm^3
• Polarizability: 51.647617 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - B233100

Carmoterol (C183750) derivative.