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

• ChemBase ID: 217579
• Molecular Formular: C23H32N4O5S
• Molecular Mass: 476.58898
• Monoisotopic Mass: 476.20934114
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCCN(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCCN(C)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C23H32N4O5S/c1-5-27-13-16(21(28)15-11-19-20(12-18(15)27)32-14-31-19)22(29)25-17(7-10-33-4)23(30)24-8-6-9-26(2)3/h11-13,17H,5-10,14H2,1-4H3,(H,24,30)(H,25,29)/t17-/m0/s1
• InChIKey: BVZOAGRUKKDNTI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273489
• PubChem CID: 16407578

CALCULATED PROPERTIES

• Acid pKa: 12.179454
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3604465
• LogD (pH = 7.4): -0.9292322
• Log P: 0.9633939
• Molar Refractivity: 129.8328 cm^3
• Polarizability: 49.519783 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds