N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 220775
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H30N2O4/c1-15-16(2)23(27)29-21-12-18(8-9-19(15)21)28-14-22(26)24-13-17-6-5-11-25-10-4-3-7-20(17)25/h8-9,12,17,20H,3-7,10-11,13-14H2,1-2H3,(H,24,26)/t17-,20+/m0/s1
• InChIKey: HCVVNZPIPGXUFG-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164276685
• PubChem CID: 42506826

CALCULATED PROPERTIES

• Acid pKa: 14.919912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7187793
• LogD (pH = 7.4): 0.6008048
• Log P: 2.654447
• Molar Refractivity: 111.4369 cm^3
• Polarizability: 43.43469 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds