N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 227006
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H34N2O4/c1-16-19-9-11-22(30-3)17(2)24(19)31-25(29)20(16)10-12-23(28)26-15-18-7-6-14-27-13-5-4-8-21(18)27/h9,11,18,21H,4-8,10,12-15H2,1-3H3,(H,26,28)/t18-,21+/m0/s1
• InChIKey: BNENPFSHOGSPLL-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164282916
• PubChem CID: 71754148

CALCULATED PROPERTIES

• Acid pKa: 15.549014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.114447705
• LogD (pH = 7.4): 1.205138
• Log P: 3.2587807
• Molar Refractivity: 121.2609 cm^3
• Polarizability: 47.0412 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