N-[2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide

• ChemBase ID: 319930
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2)c1n(ccc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1cccn1C)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H27N3O2/c1-18-5-7-19(8-6-18)9-12-24(29)26-22-11-10-20-13-15-28(17-21(20)16-22)25(30)23-4-3-14-27(23)2/h3-8,10-11,14,16H,9,12-13,15,17H2,1-2H3,(H,26,29)
• InChIKey: WXTYCNWRFBMAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrrole-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• IUPAC Traditional name: 3-(4-methylphenyl)-N-[2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-(4-methylphenyl)-N-{2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081977
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2892013
• LogD (pH = 7.4): 4.2892013
• Log P: 4.2892013
• Molar Refractivity: 121.6121 cm^3
• Polarizability: 45.099377 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -4.23
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5