1-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one

• ChemBase ID: 159388
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1c(c(cc2c1C(N(CC2)C(=O)C)Cc1ccc(c(c1)OC)OC)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(c2)OC)C(=O)C
• InChI: InChI=1S/C22H27NO5/c1-14(24)23-9-8-16-12-21(27-4)22(28-5)13-17(16)18(23)10-15-6-7-19(25-2)20(11-15)26-3/h6-7,11-13,18H,8-10H2,1-5H3
• InChIKey: JIDKUPJJVWNDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl}ethanone
• Synonyms: 1-[1-[(3,4-Dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-2(1H)-isoquinolinyl]ethanone; 2-Acetyl-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxyiso-quinoline; NSC 331263; rac N-Acetyl Norlaudanosine

Database IDs

• CAS Number: 31537-71-0
• PubChem SID: 162253523
• PubChem CID: 100069

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6236415
• LogD (pH = 7.4): 2.6236417
• Log P: 2.6236417
• Molar Refractivity: 107.0721 cm^3
• Polarizability: 41.52154 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A187295

It is used in forensic analysis.

REFERENCES

• Dujourdy, L., et al.: Forensic Sci. Int., 131, 171 (2003)
• Elsohly, M., et al.: Life Sci., 78, 539 (2003)
• Scurlock, R., et al.: Anal. Toxicol., 30, 262 (2003)