6-methoxy-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 62916
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CNCCCN1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CNCCCN1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c1-23-16-3-4-17-14(12-16)11-15(18(22)20-17)13-19-5-2-6-21-7-9-24-10-8-21/h3-4,11-12,19H,2,5-10,13H2,1H3,(H,20,22)
• InChIKey: IEWZQQAAFANVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-({[3-(morpholin-4-yl)propyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 6-Methoxy-3-[(3-morpholin-4-yl-propylamino)-methyl]-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02596910
• PubChem SID: 162028655
• PubChem CID: 3169169

CALCULATED PROPERTIES

• Acid pKa: 14.074808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0711284
• LogD (pH = 7.4): -1.0081474
• Log P: 0.7400528
• Molar Refractivity: 96.2653 cm^3
• Polarizability: 36.416584 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false