8,9-dimethoxy-5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinoline

• ChemBase ID: 189563
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n12c(c3c(CC1(C)C)cc(c(c3)OC)OC)nnc2
• Canonical SMILES: COc1cc2c(cc1OC)CC(n1c2nnc1)(C)C
• InChI: InChI=1S/C14H17N3O2/c1-14(2)7-9-5-11(18-3)12(19-4)6-10(9)13-16-15-8-17(13)14/h5-6,8H,7H2,1-4H3
• InChIKey: BYIUMSMUSWEIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dimethoxy-5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinoline
• IUPAC Traditional name: 8,9-dimethoxy-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

Database IDs

• PubChem SID: 164245473
• PubChem CID: 711929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5641904
• LogD (pH = 7.4): 1.5644646
• Log P: 1.5644681
• Molar Refractivity: 84.5203 cm^3
• Polarizability: 28.043999 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds