N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 226654
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C28H32N2O5/c1-33-25-9-4-6-20-16-23(28(32)35-27(20)25)19-10-12-22(13-11-19)34-18-26(31)29-17-21-7-5-15-30-14-3-2-8-24(21)30/h4,6,9-13,16,21,24H,2-3,5,7-8,14-15,17-18H2,1H3,(H,29,31)/t21-,24+/m0/s1
• InChIKey: KXDXZQRYHONDHC-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164282564
• PubChem CID: 71753812

CALCULATED PROPERTIES

• Acid pKa: 14.971315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.096692085
• LogD (pH = 7.4): 1.4162762
• Log P: 3.4699185
• Molar Refractivity: 133.7131 cm^3
• Polarizability: 51.928257 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds