N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 226720
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H34N2O4/c1-3-7-18-14-24(29)31-25-17(2)22(11-10-20(18)25)30-16-23(28)26-15-19-8-6-13-27-12-5-4-9-21(19)27/h10-11,14,19,21H,3-9,12-13,15-16H2,1-2H3,(H,26,28)/t19-,21+/m0/s1
• InChIKey: WOAIWQYWCJMDHY-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164282630
• PubChem CID: 71753874

CALCULATED PROPERTIES

• Acid pKa: 14.996508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28822887
• LogD (pH = 7.4): 1.607813
• Log P: 3.6614552
• Molar Refractivity: 121.323 cm^3
• Polarizability: 47.040783 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds