6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid

• ChemBase ID: 213907
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C17H20N2O4/c20-15(21)8-2-1-5-9-18-16(22)14-10-12-6-3-4-7-13(12)11-19(14)17(18)23/h3-4,6-7,14H,1-2,5,8-11H2,(H,20,21)/t14-/m0/s1
• InChIKey: OAXNHNUNWHXGMK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid
• IUPAC Traditional name: 6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid

Database IDs

• PubChem SID: 164269817
• PubChem CID: 7096678

CALCULATED PROPERTIES

• Acid pKa: 4.0047245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36129797
• LogD (pH = 7.4): -1.2901096
• Log P: 1.8662442
• Molar Refractivity: 83.248 cm^3
• Polarizability: 32.099525 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds