1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3,3-dimethyl-2-[(pyridin-4-ylmethyl)amino]butan-1-one

• ChemBase ID: 129726
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1cnccc1CNC(C(C)(C)C)C(=O)N1Cc2cc(OC)c(cc2CC1)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C(C(C)(C)C)NCc1ccncc1
• InChI: InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3
• InChIKey: COFVZFLCAOUMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3,3-dimethyl-2-[(pyridin-4-ylmethyl)amino]butan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-[(pyridin-4-ylmethyl)amino]butan-1-one
• Synonyms: TCS-OX2-29

Database IDs

• CAS Number: 372523-75-6
• PubChem SID: 162224015
• PubChem CID: 12047523; 10408514
• Wikipedia Title: TCS-OX2-29

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.043068353
• LogD (pH = 7.4): 1.7599281
• Log P: 2.7155945
• Molar Refractivity: 113.5855 cm^3
• Polarizability: 44.4719 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true