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

• ChemBase ID: 227298
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(C(=O)CNC(=O)c2nccnc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CNC(=O)c1cnccn1
• InChI: InChI=1S/C18H20N4O4/c1-25-15-7-12-3-6-22(11-13(12)8-16(15)26-2)17(23)10-21-18(24)14-9-19-4-5-20-14/h4-5,7-9H,3,6,10-11H2,1-2H3,(H,21,24)
• InChIKey: PUSFGNGKWMVJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283208
• PubChem CID: 71754428

CALCULATED PROPERTIES

• Acid pKa: 13.459693
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4345207
• LogD (pH = 7.4): -0.43452078
• Log P: -0.43452042
• Molar Refractivity: 93.8961 cm^3
• Polarizability: 35.751766 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds