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

• ChemBase ID: 221047
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H34N2O4/c1-2-3-7-18-14-25(29)31-23-15-20(10-11-21(18)23)30-17-24(28)26-16-19-8-6-13-27-12-5-4-9-22(19)27/h10-11,14-15,19,22H,2-9,12-13,16-17H2,1H3,(H,26,28)/t19-,22+/m0/s1
• InChIKey: VURQDAYVZPVYMN-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276957
• PubChem CID: 42507173

CALCULATED PROPERTIES

• Acid pKa: 14.920578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21937616
• LogD (pH = 7.4): 1.5389603
• Log P: 3.5926025
• Molar Refractivity: 120.8828 cm^3
• Polarizability: 47.115498 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds