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

• ChemBase ID: 203806
• Molecular Formular: C28H38N2O6
• Molecular Mass: 498.61112
• Monoisotopic Mass: 498.27298695
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C28H38N2O6/c1-3-4-7-20-16-26(33)36-27-19(2)23(10-9-22(20)27)35-18-24(31)29-14-11-25(32)30-15-13-28(34)12-6-5-8-21(28)17-30/h9-10,16,21,34H,3-8,11-15,17-18H2,1-2H3,(H,29,31)/t21-,28-/m0/s1
• InChIKey: OHHGAKQLCZCHGB-KMRXNPHXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259716
• PubChem CID: 16400941

CALCULATED PROPERTIES

• Acid pKa: 14.32936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6036572
• LogD (pH = 7.4): 2.6036575
• Log P: 2.6036577
• Molar Refractivity: 136.4428 cm^3
• Polarizability: 52.894844 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds