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

• ChemBase ID: 218625
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N1(C(=O)N[C@H](C(=O)NCc2cnccc2)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)C(=O)N[C@H](C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H30N4O4/c1-18(26(32)29-17-19-8-7-12-28-16-19)30-27(33)31-13-11-21-14-23(34-2)24(35-3)15-22(21)25(31)20-9-5-4-6-10-20/h4-10,12,14-16,18,25H,11,13,17H2,1-3H3,(H,29,32)(H,30,33)/t18-,25?/m0/s1
• InChIKey: HPMFWODTIZDNBN-CPFIQGLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274535
• PubChem CID: 16408578

CALCULATED PROPERTIES

• Acid pKa: 14.258442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.438197
• LogD (pH = 7.4): 2.5097215
• Log P: 2.5107353
• Molar Refractivity: 132.7172 cm^3
• Polarizability: 51.20045 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds