N-(3-methylbutyl)-1-oxo-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225522
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NCCC(C)C)cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1cc(C(=O)NCCC(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C24H28N2O5/c1-15(2)10-11-25-23(27)19-14-26(24(28)18-9-7-6-8-17(18)19)16-12-20(29-3)22(31-5)21(13-16)30-4/h6-9,12-15H,10-11H2,1-5H3,(H,25,27)
• InChIKey: FJAAKBLTRMIQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-1-oxo-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(3-methylbutyl)-1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281432
• PubChem CID: 56763712

CALCULATED PROPERTIES

• Acid pKa: 14.808672
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.251566
• LogD (pH = 7.4): 3.2515888
• Log P: 3.2515893
• Molar Refractivity: 118.64 cm^3
• Polarizability: 45.530926 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds