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

• ChemBase ID: 218255
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1)C(=O)NCCC(=O)NC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)C(=O)NCCC(=O)NC(C)C
• InChI: InChI=1S/C24H31N3O4/c1-16(2)26-22(28)10-12-25-24(29)27-13-11-18-14-20(30-3)21(31-4)15-19(18)23(27)17-8-6-5-7-9-17/h5-9,14-16,23H,10-13H2,1-4H3,(H,25,29)(H,26,28)
• InChIKey: MNVBUVSUQWXYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274165
• PubChem CID: 16408230

CALCULATED PROPERTIES

• Acid pKa: 14.909176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.445566
• LogD (pH = 7.4): 2.4455662
• Log P: 2.4455662
• Molar Refractivity: 119.6344 cm^3
• Polarizability: 46.191586 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds