3-(2-methoxyphenyl)-N-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase ID: 726208
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N1(C(=O)Cc2cn(cc2)C)Cc2c(CC1)ccc(NC(=O)CCc1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C26H29N3O3/c1-28-13-11-19(17-28)15-26(31)29-14-12-20-7-9-23(16-22(20)18-29)27-25(30)10-8-21-5-3-4-6-24(21)32-2/h3-7,9,11,13,16-17H,8,10,12,14-15,18H2,1-2H3,(H,27,30)
• InChIKey: KQQGMPDVVORMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-{2-[2-(1-methylpyrrol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-{2-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.678273
• LogD (pH = 7.4): 3.678273
• Log P: 3.678273
• Molar Refractivity: 127.208 cm^3
• Polarizability: 47.90094 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -6.6
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6