N-[(2S)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

• ChemBase ID: 221504
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: N1(C(=O)[C@@H](NC(=O)c2cnccc2)Cc2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H](NC(=O)c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C26H27N3O4/c1-32-23-14-19-10-12-29(17-21(19)15-24(23)33-2)26(31)22(13-18-7-4-3-5-8-18)28-25(30)20-9-6-11-27-16-20/h3-9,11,14-16,22H,10,12-13,17H2,1-2H3,(H,28,30)/t22-/m0/s1
• InChIKey: MBPATCMYNPVFAB-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

Database IDs

• PubChem SID: 164277414
• PubChem CID: 29147511

CALCULATED PROPERTIES

• Acid pKa: 13.883251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6173487
• LogD (pH = 7.4): 2.6223283
• Log P: 2.6223922
• Molar Refractivity: 125.5379 cm^3
• Polarizability: 48.013317 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds