ethyl 2-[(1E)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetate

• ChemBase ID: 122560
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C\1(=C/C(=O)OCC)/c2c(cc(c(c2)OC)OC)CC(N1)(C)C
• Canonical SMILES: CCOC(=O)/C=C\1/NC(C)(C)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C17H23NO4/c1-6-22-16(19)9-13-12-8-15(21-5)14(20-4)7-11(12)10-17(2,3)18-13/h7-9,18H,6,10H2,1-5H3/b13-9+
• InChIKey: XGUYTBDESFKGJL-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1E)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetate
• IUPAC Traditional name: ethyl 2-[(1E)-6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]acetate
• Synonyms: (E)-ethyl 2-(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)acetate

Database IDs

• PubChem SID: 162216913
• PubChem CID: 696429

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2678378
• LogD (pH = 7.4): 2.3347485
• Log P: 2.335672
• Molar Refractivity: 86.195 cm^3
• Polarizability: 32.864376 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-4756

Tautomers