N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 203509
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C25H32N2O6/c1-3-17-12-23(30)33-24-16(2)20(8-7-19(17)24)32-15-21(28)26-13-22(29)27-11-10-25(31)9-5-4-6-18(25)14-27/h7-8,12,18,31H,3-6,9-11,13-15H2,1-2H3,(H,26,28)/t18-,25-/m0/s1
• InChIKey: ZXLDMNUMSIQRHW-BVZFJXPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164259419
• PubChem CID: 16400773

CALCULATED PROPERTIES

• Acid pKa: 12.23578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4775075
• LogD (pH = 7.4): 1.477502
• Log P: 1.4775076
• Molar Refractivity: 122.5414 cm^3
• Polarizability: 47.388348 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds