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

• ChemBase ID: 217661
• Molecular Formular: C23H32N4O5
• Molecular Mass: 444.52398
• Monoisotopic Mass: 444.23727014
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCN(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)NCCN(C)C)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C
• InChI: InChI=1S/C23H32N4O5/c1-6-14(3)20(23(30)24-8-9-26(4)5)25-22(29)16-12-27(7-2)17-11-19-18(31-13-32-19)10-15(17)21(16)28/h10-12,14,20H,6-9,13H2,1-5H3,(H,24,30)(H,25,29)/t14?,20-/m0/s1
• InChIKey: UMWBQRWFAJTPSB-LGTGAQBVSA-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)-3-methylpentanamide
• IUPAC Traditional name: (2S)-N-[2-(dimethylamino)ethyl]-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-methylpentanamide

Database IDs

• PubChem SID: 164273571
• PubChem CID: 16407659

CALCULATED PROPERTIES

• Acid pKa: 12.167394
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6998612
• LogD (pH = 7.4): 1.032545
• Log P: 1.5840697
• Molar Refractivity: 121.4753 cm^3
• Polarizability: 46.454876 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds