methyl 4-{1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate

• ChemBase ID: 220278
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cccc1)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1C(=O)C2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C16H18N2O4/c1-22-14(19)7-4-8-17-15(20)13-9-11-5-2-3-6-12(11)10-18(13)16(17)21/h2-3,5-6,13H,4,7-10H2,1H3
• InChIKey: KRLSHUIRBYJFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate
• IUPAC Traditional name: methyl 4-{1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate

Database IDs

• PubChem SID: 164276188
• PubChem CID: 17572100

CALCULATED PROPERTIES

• Acid pKa: 15.031818
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1230009
• LogD (pH = 7.4): 1.1230009
• Log P: 1.1230009
• Molar Refractivity: 78.8151 cm^3
• Polarizability: 30.512354 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds