7-(1H-1,3-benzodiazol-2-yl)-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline

• ChemBase ID: 182915
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: c1(nc2c([nH]1)cccc2)C1Cc2c(nc(cc2CC1)C)C
• Canonical SMILES: Cc1cc2CCC(Cc2c(n1)C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H19N3/c1-11-9-13-7-8-14(10-15(13)12(2)19-11)18-20-16-5-3-4-6-17(16)21-18/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: CYQXRLAIKLSDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-1,3-benzodiazol-2-yl)-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(1H-1,3-benzodiazol-2-yl)-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline

Database IDs

• PubChem SID: 164238825
• PubChem CID: 45490410

CALCULATED PROPERTIES

• Acid pKa: 12.416904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0770192
• LogD (pH = 7.4): 2.9616437
• Log P: 3.299227
• Molar Refractivity: 83.5717 cm^3
• Polarizability: 33.325134 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds