methyl 3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-3-{6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}propanoate

• ChemBase ID: 227418
• Molecular Formular: C18H17N3O6
• Molecular Mass: 371.34408
• Monoisotopic Mass: 371.11173528
• SMILES: c1(C(c2c(=O)[nH]c3c(c2)cc2c(c3)OCO2)CC(=O)OC)c(=O)[nH][nH]c1C
• Canonical SMILES: COC(=O)CC(c1c(C)[nH][nH]c1=O)c1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H17N3O6/c1-8-16(18(24)21-20-8)10(5-15(22)25-2)11-3-9-4-13-14(27-7-26-13)6-12(9)19-17(11)23/h3-4,6,10H,5,7H2,1-2H3,(H,19,23)(H2,20,21,24)
• InChIKey: XMKAZBVZIMZZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-3-{6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}propanoate
• IUPAC Traditional name: methyl 3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-{6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinolin-7-yl}propanoate

Database IDs

• PubChem SID: 164283328
• PubChem CID: 71754546

CALCULATED PROPERTIES

• Acid pKa: -7.9978995
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3049717
• LogD (pH = 7.4): -2.299565
• Log P: -3.0183902
• Molar Refractivity: 106.4019 cm^3
• Polarizability: 35.616375 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds