6,7-dimethoxy-2-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 226935
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H21N3O3/c1-12-21-16-5-4-14(8-17(16)22-12)20(24)23-7-6-13-9-18(25-2)19(26-3)10-15(13)11-23/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
• InChIKey: UQVNTUIQIIEUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164282845
• PubChem CID: 71754080

CALCULATED PROPERTIES

• Acid pKa: 12.201512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8490365
• LogD (pH = 7.4): 2.1244633
• Log P: 2.1295803
• Molar Refractivity: 99.1296 cm^3
• Polarizability: 38.658936 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds