6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one

• ChemBase ID: 189601
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1(=O)c2c(cc(c(c2)OC)OC)CC2(N1)CCCC2
• Canonical SMILES: COc1cc2CC3(CCCC3)NC(=O)c2cc1OC
• InChI: InChI=1S/C15H19NO3/c1-18-12-7-10-9-15(5-3-4-6-15)16-14(17)11(10)8-13(12)19-2/h7-8H,3-6,9H2,1-2H3,(H,16,17)
• InChIKey: CXANDSJCNPCTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one
• IUPAC Traditional name: 6',7'-dimethoxy-2',4'-dihydrospiro[cyclopentane-1,3'-isoquinoline]-1'-one

Database IDs

• PubChem SID: 164245511
• PubChem CID: 765455

CALCULATED PROPERTIES

• Acid pKa: 14.680019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0505772
• LogD (pH = 7.4): 2.0505786
• Log P: 2.0505788
• Molar Refractivity: 72.5719 cm^3
• Polarizability: 27.79421 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds