4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-N,N-dimethylbenzamide

• ChemBase ID: 214679
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: C(=O)(c1ccc(NC(=O)CN2Cc3c(cc(c(c3)OC)OC)CC2)cc1)N(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(=O)Nc1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O4/c1-24(2)22(27)15-5-7-18(8-6-15)23-21(26)14-25-10-9-16-11-19(28-3)20(29-4)12-17(16)13-25/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,23,26)
• InChIKey: JYISYIPBVWLLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamido]-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamido]-N,N-dimethylbenzamide

Database IDs

• PubChem SID: 164270589
• PubChem CID: 4968056

CALCULATED PROPERTIES

• Acid pKa: 12.9772625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2007685
• LogD (pH = 7.4): 1.8309618
• Log P: 1.8494662
• Molar Refractivity: 114.0704 cm^3
• Polarizability: 42.599854 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds