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

• ChemBase ID: 221535
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c12c3oc(=O)c(cc3ccc1OCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc3c(c2oc1=O)CN(CO3)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O5/c1-33-26-11-8-19(15-27(26)34-2)22-14-20-9-10-25-23(28(20)36-29(22)32)17-30(18-35-25)16-21-6-5-13-31-12-4-3-7-24(21)31/h8-11,14-15,21,24H,3-7,12-13,16-18H2,1-2H3/t21-,24+/m0/s1
• InChIKey: XXGIITQBNOMKHF-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277445
• PubChem CID: 29147590

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.89486414
• LogD (pH = 7.4): 2.4678626
• Log P: 4.297503
• Molar Refractivity: 138.756 cm^3
• Polarizability: 54.028404 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