6,7-dimethoxy-2-[4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 225378
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(sc(nc1C)c1ccncc1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1sc(nc1C)c1ccncc1
• InChI: InChI=1S/C21H21N3O3S/c1-13-19(28-20(23-13)14-4-7-22-8-5-14)21(25)24-9-6-15-10-17(26-2)18(27-3)11-16(15)12-24/h4-5,7-8,10-11H,6,9,12H2,1-3H3
• InChIKey: BPBGLQBCRLWKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164281288
• PubChem CID: 56763583

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4476233
• LogD (pH = 7.4): 2.449928
• Log P: 2.4499576
• Molar Refractivity: 118.3071 cm^3
• Polarizability: 41.52498 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds