N-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]pyrazine-2-carboxamide

• ChemBase ID: 225909
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: N1(C(=O)CCNC(=O)c2nccnc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCNC(=O)c1cnccn1
• InChI: InChI=1S/C19H22N4O4/c1-26-16-9-13-4-8-23(12-14(13)10-17(16)27-2)18(24)3-5-22-19(25)15-11-20-6-7-21-15/h6-7,9-11H,3-5,8,12H2,1-2H3,(H,22,25)
• InChIKey: DCEBPBWSUDUZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazine-2-carboxamide

Database IDs

• PubChem SID: 164281819
• PubChem CID: 47782259

CALCULATED PROPERTIES

• Acid pKa: 13.519508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.197508
• LogD (pH = 7.4): -0.19750799
• Log P: -0.1975077
• Molar Refractivity: 98.5955 cm^3
• Polarizability: 37.583717 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds