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

• ChemBase ID: 217925
• Molecular Formular: C22H30N4O5S
• Molecular Mass: 462.5624
• Monoisotopic Mass: 462.19369108
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCN(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCCN(C)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C22H30N4O5S/c1-5-26-12-15(20(27)14-10-18-19(11-17(14)26)31-13-30-18)21(28)24-16(6-9-32-4)22(29)23-7-8-25(2)3/h10-12,16H,5-9,13H2,1-4H3,(H,23,29)(H,24,28)/t16-/m0/s1
• InChIKey: ISAAZDLJDLAVDS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273835
• PubChem CID: 16407914

CALCULATED PROPERTIES

• Acid pKa: 12.135445
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.380496
• LogD (pH = 7.4): 0.35190886
• Log P: 0.9034342
• Molar Refractivity: 124.9674 cm^3
• Polarizability: 47.68528 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds