N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 220943
• Molecular Formular: C23H29ClN2O4
• Molecular Mass: 432.94036
• Monoisotopic Mass: 432.1815851
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29ClN2O4/c1-14-16-10-18(24)21(29-2)12-20(16)30-23(28)17(14)11-22(27)25-13-15-6-5-9-26-8-4-3-7-19(15)26/h10,12,15,19H,3-9,11,13H2,1-2H3,(H,25,27)/t15-,19+/m0/s1
• InChIKey: PMNRCGAXPRATRG-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164276853
• PubChem CID: 42507046

CALCULATED PROPERTIES

• Acid pKa: 14.482098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46839124
• LogD (pH = 7.4): 0.8511928
• Log P: 2.9048352
• Molar Refractivity: 116.4235 cm^3
• Polarizability: 45.338326 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