6,7-dimethoxy-2-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 225124
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c12c(c(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C21H24N4O3/c1-12-8-16(19-13(2)23-24(3)20(19)22-12)21(26)25-7-6-14-9-17(27-4)18(28-5)10-15(14)11-25/h8-10H,6-7,11H2,1-5H3
• InChIKey: CYVNYBLTLLZHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164281034
• PubChem CID: 38210532

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5793972
• LogD (pH = 7.4): 1.5795237
• Log P: 1.5795252
• Molar Refractivity: 117.9882 cm^3
• Polarizability: 40.63563 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds