(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 218087
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NCc1ccncc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C21H26N4O4/c1-14(20(26)23-12-15-4-7-22-8-5-15)24-21(27)25-9-6-16-10-18(28-2)19(29-3)11-17(16)13-25/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3,(H,23,26)(H,24,27)/t14-/m0/s1
• InChIKey: NYFOACRABWWVJT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-(pyridin-4-ylmethyl)propanamide

Database IDs

• PubChem SID: 164273997
• PubChem CID: 16408067

CALCULATED PROPERTIES

• Acid pKa: 14.177303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6168082
• LogD (pH = 7.4): 0.724874
• Log P: 0.72649515
• Molar Refractivity: 108.4344 cm^3
• Polarizability: 41.634007 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds