3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(4-methoxyphenyl)propanamide

• ChemBase ID: 217916
• Molecular Formular: C22H27N3O5
• Molecular Mass: 413.46688
• Monoisotopic Mass: 413.19507098
• SMILES: N1(C(=O)NCCC(=O)Nc2ccc(cc2)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1)NC(=O)CCNC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H27N3O5/c1-28-18-6-4-17(5-7-18)24-21(26)8-10-23-22(27)25-11-9-15-12-19(29-2)20(30-3)13-16(15)14-25/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: ZZWNXGBVDVATGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(4-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(4-methoxyphenyl)propanamide

Database IDs

• PubChem SID: 164273826
• PubChem CID: 16407905

CALCULATED PROPERTIES

• Acid pKa: 14.400315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.74784
• LogD (pH = 7.4): 1.74784
• Log P: 1.74784
• Molar Refractivity: 114.2058 cm^3
• Polarizability: 43.20114 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds