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

• ChemBase ID: 203564
• Molecular Formular: C24H30N2O6
• Molecular Mass: 442.5048
• Monoisotopic Mass: 442.21038669
• SMILES: N1(C(=O)CNC(=O)COc2cc3oc(=O)cc(c3cc2)CC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H30N2O6/c1-2-16-11-23(29)32-20-12-18(6-7-19(16)20)31-15-21(27)25-13-22(28)26-10-9-24(30)8-4-3-5-17(24)14-26/h6-7,11-12,17,30H,2-5,8-10,13-15H2,1H3,(H,25,27)/t17-,24-/m0/s1
• InChIKey: FTHXNBPWNYRIIN-XDHUDOTRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259474
• PubChem CID: 16400801

CALCULATED PROPERTIES

• Acid pKa: 12.162736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9640861
• LogD (pH = 7.4): 0.96407956
• Log P: 0.9640862
• Molar Refractivity: 117.5002 cm^3
• Polarizability: 45.626995 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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