methyl (2S)-2-{[6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 217401
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: N1(C(=O)N[C@H](C(=O)OC)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)OC)C(C)C
• InChI: InChI=1S/C25H32N2O6/c1-15(2)22(24(28)33-6)26-25(29)27-12-11-17-13-20(31-4)21(32-5)14-19(17)23(27)16-7-9-18(30-3)10-8-16/h7-10,13-15,22-23H,11-12H2,1-6H3,(H,26,29)/t22-,23?/m0/s1
• InChIKey: RFHRSVZIKIESPZ-NQCNTLBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273311
• PubChem CID: 16407444

CALCULATED PROPERTIES

• Acid pKa: 13.997601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4629192
• LogD (pH = 7.4): 3.462919
• Log P: 3.4629192
• Molar Refractivity: 123.7705 cm^3
• Polarizability: 48.283615 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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