N-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase ID: 203531
• Molecular Formular: C26H34N2O6
• Molecular Mass: 470.55796
• Monoisotopic Mass: 470.24168682
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C26H34N2O6/c1-16-12-20(24-17(2)18(3)25(31)34-21(24)13-16)33-15-22(29)27-10-7-23(30)28-11-9-26(32)8-5-4-6-19(26)14-28/h12-13,19,32H,4-11,14-15H2,1-3H3,(H,27,29)/t19-,26-/m0/s1
• InChIKey: DSJLURPRTPFQLA-SIBVEZHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC Traditional name: N-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamide

Database IDs

• PubChem SID: 164259441
• PubChem CID: 16400783

CALCULATED PROPERTIES

• Acid pKa: 14.35426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6655017
• LogD (pH = 7.4): 1.6655021
• Log P: 1.6655022
• Molar Refractivity: 126.9969 cm^3
• Polarizability: 49.223064 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