6,7-dimethoxy-1-methyl-2-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 216477
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: N1(C(=O)c2ncccc2)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C(=O)c1ccccn1
• InChI: InChI=1S/C18H20N2O3/c1-12-14-11-17(23-3)16(22-2)10-13(14)7-9-20(12)18(21)15-6-4-5-8-19-15/h4-6,8,10-12H,7,9H2,1-3H3
• InChIKey: JMCONKAHZWLEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-methyl-2-(pyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-methyl-2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164272387
• PubChem CID: 16406798

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3049953
• LogD (pH = 7.4): 2.30501
• Log P: 2.3050103
• Molar Refractivity: 87.6683 cm^3
• Polarizability: 33.532253 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds