1-[4-(1-butanoyl-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl]butan-1-one

• ChemBase ID: 181382
• Molecular Formular: C32H42N2O2
• Molecular Mass: 486.68808
• Monoisotopic Mass: 486.32462859
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(C1(c3c(N(C(C1)(C)C)C(=O)CCC)cccc3)C)cc2)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1c2ccccc2C(CC1(C)C)(C)c1ccc2c(c1)C(=CC(N2C(=O)CCC)(C)C)C
• InChI: InChI=1S/C32H42N2O2/c1-9-13-28(35)33-26-18-17-23(19-24(26)22(3)20-30(33,4)5)32(8)21-31(6,7)34(29(36)14-10-2)27-16-12-11-15-25(27)32/h11-12,15-20H,9-10,13-14,21H2,1-8H3
• InChIKey: RGBWLMXNRQPWBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butanoyl-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl]butan-1-one
• IUPAC Traditional name: 1-[4-(1-butanoyl-2,2,4-trimethylquinolin-6-yl)-2,2,4-trimethyl-3H-quinolin-1-yl]butan-1-one

Database IDs

• PubChem SID: 164237292
• PubChem CID: 3089557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.727176
• LogD (pH = 7.4): 6.727176
• Log P: 6.727176
• Molar Refractivity: 159.2645 cm^3
• Polarizability: 57.549732 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds