3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-(2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 217768
• Molecular Formular: C25H21N3O7
• Molecular Mass: 475.45014
• Monoisotopic Mass: 475.13795003
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)NCCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CCn1cc(C(=O)NCCC(=O)Nc2ccc3c(c2)ccc(=O)o3)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C25H21N3O7/c1-2-28-12-17(24(31)16-10-20-21(11-18(16)28)34-13-33-20)25(32)26-8-7-22(29)27-15-4-5-19-14(9-15)3-6-23(30)35-19/h3-6,9-12H,2,7-8,13H2,1H3,(H,26,32)(H,27,29)
• InChIKey: ROGNRLVTRYMDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-(2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: 3-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-(2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164273678
• PubChem CID: 16407764

CALCULATED PROPERTIES

• Acid pKa: 14.092819
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.729291
• LogD (pH = 7.4): 1.7292919
• Log P: 1.729292
• Molar Refractivity: 127.1141 cm^3
• Polarizability: 47.04012 Å^3
• Polar Surface Area: 123.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds