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

• ChemBase ID: 180958
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCOCC2)C
• Canonical SMILES: COc1cc2c(cc1OC)CN(CC12CCOCC1)C
• InChI: InChI=1S/C16H23NO3/c1-17-10-12-8-14(18-2)15(19-3)9-13(12)16(11-17)4-6-20-7-5-16/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: MYHQQXHUKJNZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236868
• PubChem CID: 824668

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.94684064
• LogD (pH = 7.4): 0.8213309
• Log P: 1.5596459
• Molar Refractivity: 79.2557 cm^3
• Polarizability: 30.772026 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds