(2E)-7-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one dihydrochloride

• ChemBase ID: 221475
• Molecular Formular: C24H30Cl2N2O3S
• Molecular Mass: 497.4776
• Monoisotopic Mass: 496.13541919
• SMILES: c12O/C(=C/c3sccc3)/C(=O)c1ccc(c2CNC[C@H]1[C@@H]2N(CCC1)CCCC2)O.Cl.Cl
• Canonical SMILES: Oc1ccc2c(c1CNC[C@@H]1CCCN3[C@@H]1CCCC3)O/C(=C/c1cccs1)/C2=O.Cl.Cl
• InChI: InChI=1S/C24H28N2O3S.2ClH/c27-21-9-8-18-23(28)22(13-17-6-4-12-30-17)29-24(18)19(21)15-25-14-16-5-3-11-26-10-2-1-7-20(16)26;;/h4,6,8-9,12-13,16,20,25,27H,1-3,5,7,10-11,14-15H2;2*1H/b22-13+;;/t16-,20+;;/m0../s1
• InChIKey: DEKMCKOFPIZPOH-NSLAOIHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-7-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one dihydrochloride
• IUPAC Traditional name: (2E)-7-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)-6-hydroxy-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one dihydrochloride

Database IDs

• PubChem SID: 164277385
• PubChem CID: 45598950

CALCULATED PROPERTIES

• Acid pKa: 6.232123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17810754
• LogD (pH = 7.4): 2.2679002
• Log P: 2.6763287
• Molar Refractivity: 121.1476 cm^3
• Polarizability: 46.37787 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds