methyl 5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]furan-2-carboxylate

• ChemBase ID: 211337
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: c1(oc(cc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H21NO5/c1-21-16-8-12-6-7-19(10-13(12)9-17(16)22-2)11-14-4-5-15(24-14)18(20)23-3/h4-5,8-9H,6-7,10-11H2,1-3H3
• InChIKey: RYMVBMUYVYGZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164267247
• PubChem CID: 4838124

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1046427
• LogD (pH = 7.4): 2.2650878
• Log P: 2.3473864
• Molar Refractivity: 89.743 cm^3
• Polarizability: 34.35723 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds