propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase ID: 154730
• Molecular Formular: C28H30FNO5
• Molecular Mass: 479.5399032
• Monoisotopic Mass: 479.21080129
• SMILES: CCCOC(=O)C1=C(NC2=C(C1c1ccccc1F)C(=O)CC(C2)c1ccc(c(c1)OC)OC)C
• Canonical SMILES: CCCOC(=O)C1=C(C)NC2=C(C1c1ccccc1F)C(=O)CC(C2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H30FNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,26,30H,5,12-14H2,1-4H3
• InChIKey: JYAOIVVCGRSAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC Traditional name: propyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• Synonyms: 7-(3,4-Dimethoxyphenyl)-4-(2-fluorophenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-3-quinolinecarboxylic acid propyl ester; SJ000025081; 2-Amino-7-(2-furanyl)-7,8-dihydro-5(6H)-quinazolinone; NKY80

Database IDs

• CAS Number: 421571-66-6; 299442-43-6
• MDL Number: MFCD02224187; MFCD02026323
• PubChem SID: 162248868
• PubChem CID: 3132463

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2595162
• LogD (pH = 7.4): 4.2680745
• Log P: 4.2681847
• Molar Refractivity: 133.4287 cm^3
• Polarizability: 50.43919 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥30 mg/mL; DMSO: ≥40 mg/mL
• Apperance: off-white to light brown powder; pale yellow powder

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 25; 25-50/53
• Safety Statements: 45; 45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H410
• GHS Precautionary statements: P273-P301 + P310-P501; P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H11N3O2; C28H30FNO5

DETAILS

Sigma Aldrich - S8076

Biochem/physiol Actions
SJ000025081 is an antimalarial compound that inhibit the growth of asexual blood-stage P. falciparum in cultured red blood cells.

Sigma Aldrich - N2165

Biochem/physiol Actions
NKY80 is a selective adenylyl cyclase-V inhibitor with greater than 200-fold selectivity for type V over the type II isoform.