(4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methyl-4-(pyridin-3-ylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.02,6]trideca-1,6,8-trien-5-one

• ChemBase ID: 221507
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c12c3c(OCN(C3)C[C@H]3[C@@H]4N(CCC3)CCCC4)cc(c1C(=O)/C(=C\c1cnccc1)/O2)C
• Canonical SMILES: Cc1cc2OCN(Cc2c2c1C(=O)/C(=C\c1cccnc1)/O2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H31N3O3/c1-18-12-23-21(27-25(18)26(31)24(33-27)13-19-6-4-9-28-14-19)16-29(17-32-23)15-20-7-5-11-30-10-3-2-8-22(20)30/h4,6,9,12-14,20,22H,2-3,5,7-8,10-11,15-17H2,1H3/b24-13+/t20-,22+/m0/s1
• InChIKey: DSLAGUKRSMICTB-ROZQTZPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methyl-4-(pyridin-3-ylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one
• IUPAC Traditional name: (4E)-12-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methyl-4-(pyridin-3-ylmethylidene)-3,10-dioxa-12-azatricyclo[7.4.0.0^2,^6]trideca-1,6,8-trien-5-one

Database IDs

• PubChem SID: 164277417
• PubChem CID: 29147520

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.36722565
• LogD (pH = 7.4): 1.9819553
• Log P: 3.6594217
• Molar Refractivity: 129.7595 cm^3
• Polarizability: 49.775917 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds