methyl 1-[(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylate

• ChemBase ID: 218352
• Molecular Formular: C25H31N3O7S
• Molecular Mass: 517.59454
• Monoisotopic Mass: 517.18827135
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)N1CCC(C(=O)OC)CC1)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)OC)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
• InChI: InChI=1S/C25H31N3O7S/c1-4-27-13-17(22(29)16-11-20-21(12-19(16)27)35-14-34-20)23(30)26-18(7-10-36-3)24(31)28-8-5-15(6-9-28)25(32)33-2/h11-13,15,18H,4-10,14H2,1-3H3,(H,26,30)/t18-/m0/s1
• InChIKey: FAYRULNZHRRHFL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[(2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylate

Database IDs

• PubChem SID: 164274262
• PubChem CID: 16408321

CALCULATED PROPERTIES

• Acid pKa: 12.015347
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3274696
• LogD (pH = 7.4): 1.3274611
• Log P: 1.3274704
• Molar Refractivity: 134.996 cm^3
• Polarizability: 51.777897 Å^3
• Polar Surface Area: 114.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds