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

• ChemBase ID: 225470
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)c2c(C(C1c1ccc(cc1)OC)C(=O)NCCn1cccc1)cccc2)C
• Canonical SMILES: COc1ccc(cc1)C1N(C)C(=O)c2c(C1C(=O)NCCn1cccc1)cccc2
• InChI: InChI=1S/C24H25N3O3/c1-26-22(17-9-11-18(30-2)12-10-17)21(19-7-3-4-8-20(19)24(26)29)23(28)25-13-16-27-14-5-6-15-27/h3-12,14-15,21-22H,13,16H2,1-2H3,(H,25,28)
• InChIKey: IAAGRLKLWQAMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281380
• PubChem CID: 56763667

CALCULATED PROPERTIES

• Acid pKa: 15.327443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.838362
• LogD (pH = 7.4): 2.8383622
• Log P: 2.8383622
• Molar Refractivity: 115.5347 cm^3
• Polarizability: 44.093758 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds