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

• ChemBase ID: 218576
• Molecular Formular: C23H29N3O6
• Molecular Mass: 443.49286
• Monoisotopic Mass: 443.20563566
• SMILES: N1(C(=O)NCCC(=O)Nc2cc(c(cc2)OC)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CCNC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H29N3O6/c1-29-18-6-5-17(13-21(18)32-4)25-22(27)7-9-24-23(28)26-10-8-15-11-19(30-2)20(31-3)12-16(15)14-26/h5-6,11-13H,7-10,14H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: GVYPGOIJGDMLAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274486
• PubChem CID: 16408533

CALCULATED PROPERTIES

• Acid pKa: 14.093844
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5901688
• LogD (pH = 7.4): 1.5901687
• Log P: 1.5901688
• Molar Refractivity: 120.669 cm^3
• Polarizability: 45.740273 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds