9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,4-dimethoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 221858
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c1(c(=O)oc2c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2c1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc3c(c2oc1=O)CN(CO3)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O5/c1-33-21-9-10-22(27(15-21)34-2)23-14-19-8-11-26-24(28(19)36-29(23)32)17-30(18-35-26)16-20-6-5-13-31-12-4-3-7-25(20)31/h8-11,14-15,20,25H,3-7,12-13,16-18H2,1-2H3/t20-,25+/m0/s1
• InChIKey: LVPHRICAQHKGBX-NBGIEHNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,4-dimethoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(2,4-dimethoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164277768
• PubChem CID: 29148446

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.89498764
• LogD (pH = 7.4): 2.4678676
• Log P: 4.297503
• Molar Refractivity: 138.756 cm^3
• Polarizability: 54.028557 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds