(2S)-2-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-N-(propan-2-yl)propanamide

• ChemBase ID: 218030
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: N1(C(=O)N[C@H](C(=O)NC(C)C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)N[C@H](C(=O)NC(C)C)C
• InChI: InChI=1S/C25H33N3O5/c1-15(2)26-24(29)16(3)27-25(30)28-12-11-18-13-21(32-5)22(33-6)14-20(18)23(28)17-7-9-19(31-4)10-8-17/h7-10,13-16,23H,11-12H2,1-6H3,(H,26,29)(H,27,30)/t16-,23?/m0/s1
• InChIKey: SLHUNGSMGGNQGT-GZWBLTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-N-isopropylpropanamide

Database IDs

• PubChem SID: 164273940
• PubChem CID: 16408013

CALCULATED PROPERTIES

• Acid pKa: 14.39318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6196463
• LogD (pH = 7.4): 2.6196463
• Log P: 2.6196463
• Molar Refractivity: 125.8921 cm^3
• Polarizability: 48.718754 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds