6,7-dimethoxy-2-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H-spiro[isoquinoline-4,4'-oxane] hydrochloride

• ChemBase ID: 180572
• Molecular Formular: C24H30ClNO3
• Molecular Mass: 415.9529
• Monoisotopic Mass: 415.19142151
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCOCC2)C/C=C/c1ccccc1.Cl
• Canonical SMILES: COc1cc2CN(C/C=C/c3ccccc3)CC3(c2cc1OC)CCOCC3.Cl
• InChI: InChI=1S/C24H29NO3.ClH/c1-26-22-15-20-17-25(12-6-9-19-7-4-3-5-8-19)18-24(10-13-28-14-11-24)21(20)16-23(22)27-2;/h3-9,15-16H,10-14,17-18H2,1-2H3;1H/b9-6+
• InChIKey: BHGYGMHJQMJAMX-MLBSPLJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H-spiro[isoquinoline-4,4'-oxane] hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-2-[(2E)-3-phenylprop-2-en-1-yl]-1,3-dihydrospiro[isoquinoline-4,4'-oxane] hydrochloride

Database IDs

• PubChem SID: 164236482
• PubChem CID: 44827818

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4778787
• LogD (pH = 7.4): 3.2353392
• Log P: 3.8940346
• Molar Refractivity: 114.1869 cm^3
• Polarizability: 43.89977 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds