7-[(dimethylamino)methyl]-1-(4-methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-ol

• ChemBase ID: 225451
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(c(c2)CN(C)C)O)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1c2cc(CN(C)C)c(cc2C(=CC1(C)C)C)O
• InChI: InChI=1S/C23H28N2O3/c1-15-13-23(2,3)25(22(27)16-7-9-18(28-6)10-8-16)20-11-17(14-24(4)5)21(26)12-19(15)20/h7-13,26H,14H2,1-6H3
• InChIKey: DHASOEQIGQRIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(dimethylamino)methyl]-1-(4-methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-ol
• IUPAC Traditional name: 7-[(dimethylamino)methyl]-1-(4-methoxybenzoyl)-2,2,4-trimethylquinolin-6-ol

Database IDs

• PubChem SID: 164281361
• PubChem CID: 56763652

CALCULATED PROPERTIES

• Acid pKa: 7.966574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8673523
• LogD (pH = 7.4): 2.54014
• Log P: 2.9381163
• Molar Refractivity: 113.9064 cm^3
• Polarizability: 43.258488 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds