2'-(2-methoxyethyl)-1'-oxo-N-[3-(propan-2-yloxy)propyl]-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 224433
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCCOC(C)C)CCCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C24H36N2O4/c1-18(2)30-16-9-14-25-22(27)21-19-10-5-6-11-20(19)23(28)26(15-17-29-3)24(21)12-7-4-8-13-24/h5-6,10-11,18,21H,4,7-9,12-17H2,1-3H3,(H,25,27)
• InChIKey: CHAAWSROJSCJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(2-methoxyethyl)-1'-oxo-N-[3-(propan-2-yloxy)propyl]-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164280343
• PubChem CID: 51052378

CALCULATED PROPERTIES

• Acid pKa: 15.617566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5689402
• LogD (pH = 7.4): 2.568943
• Log P: 2.568943
• Molar Refractivity: 118.0678 cm^3
• Polarizability: 45.603336 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds