N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase ID: 226877
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H32N2O5/c1-23(2)12-19(27)22-18(26)10-16(11-20(22)30-23)29-14-21(28)24-13-15-6-5-9-25-8-4-3-7-17(15)25/h10-11,15,17,26H,3-9,12-14H2,1-2H3,(H,24,28)/t15-,17+/m0/s1
• InChIKey: USRMHOIJQHJTJJ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164282787
• PubChem CID: 71754025

CALCULATED PROPERTIES

• Acid pKa: 10.018882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.83977836
• LogD (pH = 7.4): 0.4843598
• Log P: 2.0657842
• Molar Refractivity: 113.3514 cm^3
• Polarizability: 44.217724 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds