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

• ChemBase ID: 221255
• Molecular Formular: C24H32N2O4
• Molecular Mass: 412.52188
• Monoisotopic Mass: 412.23620751
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H32N2O4/c1-16-19-9-8-18(29-2)14-22(19)30-24(28)20(16)10-11-23(27)25-15-17-6-5-13-26-12-4-3-7-21(17)26/h8-9,14,17,21H,3-7,10-13,15H2,1-2H3,(H,25,27)/t17-,21+/m0/s1
• InChIKey: DIBZKXKHRBMLOY-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277165
• PubChem CID: 42507406

CALCULATED PROPERTIES

• Acid pKa: 15.474518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62786907
• LogD (pH = 7.4): 0.69171655
• Log P: 2.7453592
• Molar Refractivity: 116.2197 cm^3
• Polarizability: 45.275345 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