methyl 3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoate

• ChemBase ID: 214490
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H16N2O4/c1-25-18(23)13-7-4-8-15(9-13)21-17(22)16-10-12-5-2-3-6-14(12)11-20(16)19(21)24/h2-9,16H,10-11H2,1H3/t16-/m0/s1
• InChIKey: JJBRPWPSZQSPIK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoate
• IUPAC Traditional name: methyl 3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoate

Database IDs

• PubChem SID: 164270400
• PubChem CID: 7096937

CALCULATED PROPERTIES

• Acid pKa: 13.130817
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.634885
• LogD (pH = 7.4): 2.634884
• Log P: 2.634885
• Molar Refractivity: 90.3099 cm^3
• Polarizability: 34.506893 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds