methyl 6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1H,2H,3H,4H,6H,7H,8H,9H,10H-piperazino[1,2-a]quinoline-5-carboxylate

• ChemBase ID: 216393
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C1(=C2N(C3=C(C1c1cc(O)ccc1)C(=O)CC(C3)(C)C)CCNC2=O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C2C(=O)NCCN2C2=C(C1c1cccc(c1)O)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C22H24N2O5/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(25)9-12)18(21(28)29-3)19-20(27)23-7-8-24(14)19/h4-6,9,16,25H,7-8,10-11H2,1-3H3,(H,23,27)
• InChIKey: PHVOCIXYBIQQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1H,2H,3H,4H,6H,7H,8H,9H,10H-piperazino[1,2-a]quinoline-5-carboxylate
• IUPAC Traditional name: methyl 6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1H,2H,3H,6H,8H,10H-piperazino[1,2-a]quinoline-5-carboxylate

Database IDs

• PubChem SID: 164272303
• PubChem CID: 6462555

CALCULATED PROPERTIES

• Acid pKa: 9.42387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4777994
• LogD (pH = 7.4): 1.4739141
• Log P: 1.477983
• Molar Refractivity: 108.9051 cm^3
• Polarizability: 40.942657 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds