ethyl 2-{6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}acetate

• ChemBase ID: 189499
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C\1(=C\C(=O)OCC)/c2c(cc(c(c2)OC)OC)CC2(N1)CCCC2
• Canonical SMILES: CCOC(=O)/C=C/1\NC2(CCCC2)Cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C19H25NO4/c1-4-24-18(21)11-15-14-10-17(23-3)16(22-2)9-13(14)12-19(20-15)7-5-6-8-19/h9-11,20H,4-8,12H2,1-3H3/b15-11-
• InChIKey: VCESKYHVXFKWCF-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}acetate
• IUPAC Traditional name: ethyl 2-{6',7'-dimethoxy-2',4'-dihydrospiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}acetate

Database IDs

• PubChem SID: 164245409
• PubChem CID: 1636314

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8098617
• LogD (pH = 7.4): 2.9154637
• Log P: 2.9169908
• Molar Refractivity: 93.4408 cm^3
• Polarizability: 35.8176 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds