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

• ChemBase ID: 203271
• Molecular Formular: C31H36N2O6
• Molecular Mass: 532.62734
• Monoisotopic Mass: 532.25733688
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C31H36N2O6/c1-21-25-11-10-24(18-27(25)39-30(36)26(21)17-22-7-3-2-4-8-22)38-20-28(34)32-15-12-29(35)33-16-14-31(37)13-6-5-9-23(31)19-33/h2-4,7-8,10-11,18,23,37H,5-6,9,12-17,19-20H2,1H3,(H,32,34)/t23-,31-/m0/s1
• InChIKey: ZAJTZQFGVBCTKF-FWUCURJTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259181
• PubChem CID: 16400640

CALCULATED PROPERTIES

• Acid pKa: 14.308738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.730453
• LogD (pH = 7.4): 2.7304533
• Log P: 2.7304535
• Molar Refractivity: 146.6517 cm^3
• Polarizability: 57.022163 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds