N-(3-methoxypropyl)-2'-(2-methylpropyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225292
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCCOC)CCCCC2)CC(C)C
• Canonical SMILES: COCCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)CC(C)C
• InChI: InChI=1S/C23H34N2O3/c1-17(2)16-25-22(27)19-11-6-5-10-18(19)20(21(26)24-14-9-15-28-3)23(25)12-7-4-8-13-23/h5-6,10-11,17,20H,4,7-9,12-16H2,1-3H3,(H,24,26)
• InChIKey: SSQWMEIREALGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-2'-(2-methylpropyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-2'-(2-methylpropyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164281202
• PubChem CID: 56763507

CALCULATED PROPERTIES

• Acid pKa: 15.671104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0868254
• LogD (pH = 7.4): 3.0868387
• Log P: 3.0868387
• Molar Refractivity: 111.6011 cm^3
• Polarizability: 43.0633 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds