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

• ChemBase ID: 218818
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC)C(=O)NCCC(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)NCCC(=O)NC(C)C
• InChI: InChI=1S/C25H33N3O5/c1-16(2)27-23(29)10-12-26-25(30)28-13-11-18-14-21(32-4)22(33-5)15-20(18)24(28)17-6-8-19(31-3)9-7-17/h6-9,14-16,24H,10-13H2,1-5H3,(H,26,30)(H,27,29)
• InChIKey: OZEYJWFRDYIZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274728
• PubChem CID: 16408765

CALCULATED PROPERTIES

• Acid pKa: 14.800234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2878947
• LogD (pH = 7.4): 2.2878947
• Log P: 2.2878947
• Molar Refractivity: 126.0976 cm^3
• Polarizability: 48.718754 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds