6,7-dimethoxy-2-(13C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 172987
• Molecular Formular: C22H29NO5
• Molecular Mass: 388.46201484
• Monoisotopic Mass: 388.20792787
• SMILES: c1c(c(cc2c1C(N(CC2)[13CH3])Cc1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)Cc1cc(OC)c(c(c1)OC)OC)[13CH3]
• InChI: InChI=1S/C22H29NO5/c1-23-8-7-15-12-18(24-2)19(25-3)13-16(15)17(23)9-14-10-20(26-4)22(28-6)21(11-14)27-5/h10-13,17H,7-9H2,1-6H3/i1+1
• InChIKey: ALQIPWOCCJXSKZ-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(^1^3C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(^1^3C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-(methyl-13C)-1-[(3,4,5-trimethoxyphenyl)methyl]-isoquinoline; 5'-Methoxylaudanosine-13C

Database IDs

• PubChem SID: 164228897
• PubChem CID: 46782161

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5908408
• LogD (pH = 7.4): 2.364936
• Log P: 3.2390761
• Molar Refractivity: 109.2641 cm^3
• Polarizability: 42.36019 Å^3
• Polar Surface Area: 49.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Diethyl Ether; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - M262732

Intermediate for the synthesis of neuromuscular blocking agents.