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

• ChemBase ID: 220723
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H30N2O4/c1-2-16-12-23(27)29-21-13-18(8-9-19(16)21)28-15-22(26)24-14-17-6-5-11-25-10-4-3-7-20(17)25/h8-9,12-13,17,20H,2-7,10-11,14-15H2,1H3,(H,24,26)/t17-,20+/m0/s1
• InChIKey: CBDGLJTVHPMABF-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276633
• PubChem CID: 42506751

CALCULATED PROPERTIES

• Acid pKa: 14.920658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6697612
• LogD (pH = 7.4): 0.649823
• Log P: 2.7034652
• Molar Refractivity: 111.6808 cm^3
• Polarizability: 43.434807 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds