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

• ChemBase ID: 227172
• Molecular Formular: C27H30N2O4
• Molecular Mass: 446.5381
• Monoisotopic Mass: 446.22055745
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H30N2O4/c30-26(28-17-20-9-6-14-29-13-5-4-10-24(20)29)18-32-21-11-12-22-23(19-7-2-1-3-8-19)16-27(31)33-25(22)15-21/h1-3,7-8,11-12,15-16,20,24H,4-6,9-10,13-14,17-18H2,(H,28,30)/t20-,24+/m0/s1
• InChIKey: RKFPUUXBJLGWNW-GBXCKJPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283082
• PubChem CID: 71754304

CALCULATED PROPERTIES

• Acid pKa: 14.834736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.019474143
• LogD (pH = 7.4): 1.3390583
• Log P: 3.3927004
• Molar Refractivity: 136.3505 cm^3
• Polarizability: 49.333946 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