(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-(2-hydroxyethyl)-N,4-dimethylpentanamide

• ChemBase ID: 218253
• Molecular Formular: C22H29N3O6
• Molecular Mass: 431.48216
• Monoisotopic Mass: 431.20563566
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)N(CCO)C)CC(C)C
• Canonical SMILES: OCCN(C(=O)[C@@H](NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)CC(C)C)C
• InChI: InChI=1S/C22H29N3O6/c1-5-25-11-15(20(27)14-9-18-19(10-17(14)25)31-12-30-18)21(28)23-16(8-13(2)3)22(29)24(4)6-7-26/h9-11,13,16,26H,5-8,12H2,1-4H3,(H,23,28)/t16-/m0/s1
• InChIKey: HYHGFAFIFHZITA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-(2-hydroxyethyl)-N,4-dimethylpentanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-(2-hydroxyethyl)-N,4-dimethylpentanamide

Database IDs

• PubChem SID: 164274163
• PubChem CID: 16408228

CALCULATED PROPERTIES

• Acid pKa: 12.076015
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0210446
• LogD (pH = 7.4): 1.0210375
• Log P: 1.0210456
• Molar Refractivity: 114.7222 cm^3
• Polarizability: 43.74541 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds