(4Z)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(2,3-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase ID: 221664
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc2c1CN(C[C@H]1[C@@H]3N(CCC1)CCCC3)CO2
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc1c2CN(CO1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H34N2O5/c1-33-25-10-5-7-19(28(25)34-2)15-26-27(32)21-11-12-24-22(29(21)36-26)17-30(18-35-24)16-20-8-6-14-31-13-4-3-9-23(20)31/h5,7,10-12,15,20,23H,3-4,6,8-9,13-14,16-18H2,1-2H3/b26-15-/t20-,23+/m0/s1
• InChIKey: SXPHASSASUCBGN-KESFALLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(2,3-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC Traditional name: (4Z)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-[(2,3-dimethoxyphenyl)methylidene]-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

Database IDs

• PubChem SID: 164277574
• PubChem CID: 29147933

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.8160577
• LogD (pH = 7.4): 2.3837368
• Log P: 4.0483303
• Molar Refractivity: 139.8016 cm^3
• Polarizability: 53.944885 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