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

• ChemBase ID: 227492
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)N1Cc2c(CC1)cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)N[C@H](C2=O)CCC(=O)N2CCc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C25H29N3O5/c1-32-21-9-7-17(15-22(21)33-2)11-14-28-24(30)20(26-25(28)31)8-10-23(29)27-13-12-18-5-3-4-6-19(18)16-27/h3-7,9,15,20H,8,10-14,16H2,1-2H3,(H,26,31)/t20-/m0/s1
• InChIKey: UUNALQIHQNAFOU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283402
• PubChem CID: 71754623

CALCULATED PROPERTIES

• Acid pKa: 11.595606
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0916314
• LogD (pH = 7.4): 2.0916047
• Log P: 2.0916321
• Molar Refractivity: 123.0589 cm^3
• Polarizability: 47.402122 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds