(5S)-5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 228007
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)N1Cc2c(CC1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C1N[C@H](C(=O)N1CCc1ccccc1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O3/c27-21(25-14-13-18-8-4-5-9-19(18)16-25)11-10-20-22(28)26(23(29)24-20)15-12-17-6-2-1-3-7-17/h1-9,20H,10-16H2,(H,24,29)/t20-/m0/s1
• InChIKey: WEHFLKQXGNTIIT-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: (5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(2-phenylethyl)imidazolidine-2,4-dione

Database IDs

• PubChem SID: 164283917
• PubChem CID: 71755125

CALCULATED PROPERTIES

• Acid pKa: 11.956423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.406974
• LogD (pH = 7.4): 2.4069626
• Log P: 2.4069746
• Molar Refractivity: 110.1325 cm^3
• Polarizability: 42.34354 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds