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

• ChemBase ID: 217598
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: N1(C(=O)N[C@H](C(=O)NCC=C)C)C(c2c(cc(c(c2)OC)OC)CC1)c1ccc(cc1)OC
• Canonical SMILES: C=CCNC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc(cc1)OC)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C25H31N3O5/c1-6-12-26-24(29)16(2)27-25(30)28-13-11-18-14-21(32-4)22(33-5)15-20(18)23(28)17-7-9-19(31-3)10-8-17/h6-10,14-16,23H,1,11-13H2,2-5H3,(H,26,29)(H,27,30)/t16-,23?/m0/s1
• InChIKey: IUEDRXZWCRJZAJ-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-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: (2S)-2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonylamino]-N-(prop-2-en-1-yl)propanamide

Database IDs

• PubChem SID: 164273508
• PubChem CID: 16407597

CALCULATED PROPERTIES

• Acid pKa: 14.35416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5775132
• LogD (pH = 7.4): 2.5775132
• Log P: 2.5775132
• Molar Refractivity: 125.8874 cm^3
• Polarizability: 48.474762 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds