N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylquinolin-7-yl)oxy]oxan-3-yl]acetamide

• ChemBase ID: 211295
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2nc(ccc2cc1)C)NC(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)nc(cc3)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C18H22N2O6/c1-9-3-4-11-5-6-12(7-13(11)19-9)25-18-15(20-10(2)22)17(24)16(23)14(8-21)26-18/h3-7,14-18,21,23-24H,8H2,1-2H3,(H,20,22)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: XLYKDJGYNCNICZ-DUQPFJRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylquinolin-7-yl)oxy]oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2-methylquinolin-7-yl)oxy]oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164267205
• PubChem CID: 8015735

CALCULATED PROPERTIES

• Acid pKa: 12.245396
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.8102806
• LogD (pH = 7.4): -0.60088295
• Log P: -0.597398
• Molar Refractivity: 89.7974 cm^3
• Polarizability: 37.179028 Å^3
• Polar Surface Area: 121.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds