3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

• ChemBase ID: 225291
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N1(C(C(c2c(C1=O)cccc2)C(=O)NCCn1cccc1)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)C1N(C)C(=O)c2c(C1C(=O)NCCn1cccc1)cccc2
• InChI: InChI=1S/C25H27N3O4/c1-27-23(17-10-11-20(31-2)21(16-17)32-3)22(18-8-4-5-9-19(18)25(27)30)24(29)26-12-15-28-13-6-7-14-28/h4-11,13-14,16,22-23H,12,15H2,1-3H3,(H,26,29)
• InChIKey: GNMFDNFIAWKEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-[2-(pyrrol-1-yl)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281201
• PubChem CID: 56763506

CALCULATED PROPERTIES

• Acid pKa: 15.209405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6806908
• LogD (pH = 7.4): 2.6806908
• Log P: 2.6806908
• Molar Refractivity: 121.9979 cm^3
• Polarizability: 46.61717 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds