7-[(dimethylamino)methyl]-1-(2-methoxybenzoyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol

• ChemBase ID: 225428
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(C(=O)c2c(OC)cccc2)c2c(cc(c(c2)CN(C)C)O)C(CC1(C)C)C
• Canonical SMILES: COc1ccccc1C(=O)N1c2cc(CN(C)C)c(cc2C(CC1(C)C)C)O
• InChI: InChI=1S/C23H30N2O3/c1-15-13-23(2,3)25(22(27)17-9-7-8-10-21(17)28-6)19-11-16(14-24(4)5)20(26)12-18(15)19/h7-12,15,26H,13-14H2,1-6H3
• InChIKey: MSDOWGCJYXQEGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(dimethylamino)methyl]-1-(2-methoxybenzoyl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol
• IUPAC Traditional name: 7-[(dimethylamino)methyl]-1-(2-methoxybenzoyl)-2,2,4-trimethyl-3,4-dihydroquinolin-6-ol

Database IDs

• PubChem SID: 164281338
• PubChem CID: 56763629

CALCULATED PROPERTIES

• Acid pKa: 7.9801345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97565895
• LogD (pH = 7.4): 2.6504507
• Log P: 3.0612276
• Molar Refractivity: 113.2104 cm^3
• Polarizability: 43.424873 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