N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamide

• ChemBase ID: 226963
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CCCN3[C@@H]1CCCC3)cc(c2)C
• InChI: InChI=1S/C25H34N2O4/c1-3-7-18-14-24(29)31-22-13-17(2)12-21(25(18)22)30-16-23(28)26-15-19-8-6-11-27-10-5-4-9-20(19)27/h12-14,19-20H,3-11,15-16H2,1-2H3,(H,26,28)/t19-,20+/m0/s1
• InChIKey: ZYPFZMQDZAFTQZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamide

Database IDs

• PubChem SID: 164282873
• PubChem CID: 71754106

CALCULATED PROPERTIES

• Acid pKa: 15.146878
• 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: 47.040844 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