(1S)-2'-(2-methoxyethyl)-N-[2-(2-methoxyphenyl)ethyl]-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225281
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCc1c(OC)cccc1)CCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C26H32N2O4/c1-31-18-17-28-25(30)21-11-5-4-10-20(21)23(26(28)14-7-8-15-26)24(29)27-16-13-19-9-3-6-12-22(19)32-2/h3-6,9-12,23H,7-8,13-18H2,1-2H3,(H,27,29)
• InChIKey: GUPNURLRRCQHIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281191
• PubChem CID: 56763495

CALCULATED PROPERTIES

• Acid pKa: 15.414417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1934674
• LogD (pH = 7.4): 3.1934702
• Log P: 3.1934702
• Molar Refractivity: 124.2213 cm^3
• Polarizability: 47.809322 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds