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

• ChemBase ID: 221657
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c1(c(=O)c2c(c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)cc2)oc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O5/c1-33-26-10-8-19(14-27(26)34-2)23-17-35-29-21(28(23)32)9-11-25-22(29)16-30(18-36-25)15-20-6-5-13-31-12-4-3-7-24(20)31/h8-11,14,17,20,24H,3-7,12-13,15-16,18H2,1-2H3/t20-,24+/m0/s1
• InChIKey: LCHPQVANSHXVPE-GBXCKJPGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277567
• PubChem CID: 29147919

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.9497414
• LogD (pH = 7.4): 2.516384
• Log P: 4.1836243
• Molar Refractivity: 138.4955 cm^3
• Polarizability: 53.940033 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