(3S)-7-amino-4,5,6-triethoxy-3-[(1R)-6,7,8-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 125737
• Molecular Formular: C27H36N2O8
• Molecular Mass: 516.58334
• Monoisotopic Mass: 516.24716612
• SMILES: CCOc1c(c(c(c2c1[C@H](OC2=O)[C@H]1c2c(c(c(cc2CCN1C)OC)OC)OC)N)OCC)OCC
• Canonical SMILES: CCOc1c2c(C(=O)O[C@@H]2[C@@H]2N(C)CCc3c2c(OC)c(c(c3)OC)OC)c(c(c1OCC)OCC)N
• InChI: InChI=1S/C27H36N2O8/c1-8-34-24-18-17(19(28)25(35-9-2)26(24)36-10-3)27(30)37-22(18)20-16-14(11-12-29(20)4)13-15(31-5)21(32-6)23(16)33-7/h13,20,22H,8-12,28H2,1-7H3/t20-,22+/m1/s1
• InChIKey: FPSZSEINEGCRIJ-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-7-amino-4,5,6-triethoxy-3-[(1R)-6,7,8-trimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: (3S)-7-amino-4,5,6-triethoxy-3-[(1R)-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
• Synonyms: 458 L; Altoqualine

Database IDs

• CAS Number: 121029-11-6
• PubChem SID: 162220087
• PubChem CID: 3037346
• Chemspider ID: 2301104
• Wikipedia Title: Altoqualine

CALCULATED PROPERTIES

• Acid pKa: 14.962863
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.4772527
• LogD (pH = 7.4): 3.3396223
• Log P: 3.3759606
• Molar Refractivity: 139.645 cm^3
• Polarizability: 53.522705 Å^3
• Polar Surface Area: 110.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 144°C