methyl 6-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}hexanoate

• ChemBase ID: 220169
• Molecular Formular: C20H26N2O6
• Molecular Mass: 390.43024
• Monoisotopic Mass: 390.17908656
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCN1C(=O)C2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C20H26N2O6/c1-26-16-10-13-9-15-19(24)21(8-6-4-5-7-18(23)28-3)20(25)22(15)12-14(13)11-17(16)27-2/h10-11,15H,4-9,12H2,1-3H3
• InChIKey: QSUJYMDOZYILTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}hexanoate
• IUPAC Traditional name: methyl 6-{7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}hexanoate

Database IDs

• PubChem SID: 164276079
• PubChem CID: 17572005

CALCULATED PROPERTIES

• Acid pKa: 15.046095
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6967957
• LogD (pH = 7.4): 1.6967957
• Log P: 1.6967957
• Molar Refractivity: 100.9435 cm^3
• Polarizability: 39.26479 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds