9,10-dimethoxy-2,2,11b-trimethyl-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-4-thione

• ChemBase ID: 190408
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: C12(N(C(=S)NC(C2)(C)C)CCc2c1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2(C)CC(C)(C)NC1=S
• InChI: InChI=1S/C17H24N2O2S/c1-16(2)10-17(3)12-9-14(21-5)13(20-4)8-11(12)6-7-19(17)15(22)18-16/h8-9H,6-7,10H2,1-5H3,(H,18,22)
• InChIKey: BHMVZMUIRGDLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2,2,11b-trimethyl-1H,2H,3H,4H,6H,7H,11bH-pyrimido[4,3-a]isoquinoline-4-thione
• IUPAC Traditional name: 9,10-dimethoxy-2,2,11b-trimethyl-1H,3H,6H,7H-pyrimido[4,3-a]isoquinoline-4-thione

Database IDs

• PubChem SID: 164246318
• PubChem CID: 3608782

CALCULATED PROPERTIES

• Acid pKa: 13.904615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.572013
• LogD (pH = 7.4): 2.5720127
• Log P: 2.5720131
• Molar Refractivity: 92.934 cm^3
• Polarizability: 36.184326 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds