N-(2,2-dimethyloxan-4-yl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 226129
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(cn(c(=O)c2c1cccc2)CCC(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NC2CCOC(C2)(C)C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H30N2O3/c1-15(2)9-11-24-14-19(17-7-5-6-8-18(17)21(24)26)20(25)23-16-10-12-27-22(3,4)13-16/h5-8,14-16H,9-13H2,1-4H3,(H,23,25)
• InChIKey: RBJYCTGPPIANSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-2-(3-methylbutyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-2-(3-methylbutyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282039
• PubChem CID: 71692102

CALCULATED PROPERTIES

• Acid pKa: 15.340184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.724824
• LogD (pH = 7.4): 2.7249804
• Log P: 2.7249823
• Molar Refractivity: 107.0053 cm^3
• Polarizability: 41.0492 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds