methyl 2-[(1S)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-ylformamido]acetate

• ChemBase ID: 227811
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCC(=O)OC)CCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NCC(=O)OC
• InChI: InChI=1S/C20H26N2O5/c1-26-12-11-22-19(25)15-8-4-3-7-14(15)17(20(22)9-5-6-10-20)18(24)21-13-16(23)27-2/h3-4,7-8,17H,5-6,9-13H2,1-2H3,(H,21,24)
• InChIKey: DUIIHZPPTVPHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1S)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-ylformamido]acetate
• IUPAC Traditional name: methyl 2-[(1S)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-ylformamido]acetate

Database IDs

• PubChem SID: 164283721
• PubChem CID: 71754930

CALCULATED PROPERTIES

• Acid pKa: 12.381501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96188176
• LogD (pH = 7.4): 0.96188056
• Log P: 0.9618846
• Molar Refractivity: 99.2442 cm^3
• Polarizability: 38.35848 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds