6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline

• ChemBase ID: 166480
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: c1c(c(cc2c1C(=NCC2)Cc1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc2CCN=C(c2cc1OC)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H25NO5/c1-23-17-11-14-6-7-22-16(15(14)12-18(17)24-2)8-13-9-19(25-3)21(27-5)20(10-13)26-4/h9-12H,6-8H2,1-5H3
• InChIKey: MMQNZPHFAPHRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline
• Synonyms: 3,4-Dihydro-6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinoline; Desmethyl-5'-methoxylaudanosine

Database IDs

• CAS Number: 61349-11-9
• PubChem SID: 162260613
• PubChem CID: 12775965

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.296366
• LogD (pH = 7.4): 2.8390825
• Log P: 2.853103
• Molar Refractivity: 103.7621 cm^3
• Polarizability: 39.792973 Å^3
• Polar Surface Area: 58.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D291920

Intermediate for the synthesis of neuromuscular blocking agents.