(10aS)-2-(2,4-dimethoxyphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase ID: 196853
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H18N2O4/c1-24-14-7-8-15(17(10-14)25-2)21-18(22)16-9-12-5-3-4-6-13(12)11-20(16)19(21)23/h3-8,10,16H,9,11H2,1-2H3/t16-/m0/s1
• InChIKey: DSGLAIBQDIDFRN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-2-(2,4-dimethoxyphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC Traditional name: (10aS)-2-(2,4-dimethoxyphenyl)-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

Database IDs

• PubChem SID: 164252763
• PubChem CID: 7083839

CALCULATED PROPERTIES

• Acid pKa: 13.121946
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3160655
• LogD (pH = 7.4): 2.3160646
• Log P: 2.3160655
• Molar Refractivity: 91.211 cm^3
• Polarizability: 35.11939 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds