1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one

• ChemBase ID: 187924
• Molecular Formular: C29H37NO4
• Molecular Mass: 463.60838
• Monoisotopic Mass: 463.27225867
• SMILES: c12C(CC(=O)c3c4c(cc(c3)C(C)(C)C)C(CC4)(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc(cc3c2CCC3(C)C)C(C)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C29H37NO4/c1-28(2,3)18-13-20(19-8-10-29(4,5)21(19)14-18)23(31)15-22-25-17(9-11-30(22)6)12-24-26(27(25)32-7)34-16-33-24/h12-14,22H,8-11,15-16H2,1-7H3
• InChIKey: WXYFVBJAJSSMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone

Database IDs

• PubChem SID: 164243834
• PubChem CID: 3724850

CALCULATED PROPERTIES

• Acid pKa: 15.469564
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.721383
• LogD (pH = 7.4): 5.980739
• Log P: 6.0889034
• Molar Refractivity: 134.9825 cm^3
• Polarizability: 52.331383 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds