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

• ChemBase ID: 225833
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)NC1CCCCC1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H34N2O3/c1-29-17-16-26-23(28)20-13-7-6-12-19(20)21(24(26)14-8-3-9-15-24)22(27)25-18-10-4-2-5-11-18/h6-7,12-13,18,21H,2-5,8-11,14-17H2,1H3,(H,25,27)
• InChIKey: FOFZNQVLBOHPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281743
• PubChem CID: 71753602

CALCULATED PROPERTIES

• Acid pKa: 15.508239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5818434
• LogD (pH = 7.4): 3.5818465
• Log P: 3.5818465
• Molar Refractivity: 114.0057 cm^3
• Polarizability: 44.17688 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