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

• ChemBase ID: 225922
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(C(=O)CCCNC(=O)c2nccnc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCCNC(=O)c1cnccn1
• InChI: InChI=1S/C20H24N4O4/c1-27-17-10-14-5-9-24(13-15(14)11-18(17)28-2)19(25)4-3-6-23-20(26)16-12-21-7-8-22-16/h7-8,10-12H,3-6,9,13H2,1-2H3,(H,23,26)
• InChIKey: CAVGXMVSAHPQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281832
• PubChem CID: 71691928

CALCULATED PROPERTIES

• Acid pKa: 13.526055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.09115285
• LogD (pH = 7.4): 0.09115321
• Log P: 0.09115351
• Molar Refractivity: 103.3505 cm^3
• Polarizability: 39.416813 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds