3-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 220291
• Molecular Formular: C21H23N3O6
• Molecular Mass: 413.42382
• Monoisotopic Mass: 413.15868547
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCc1occc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C21H23N3O6/c1-28-17-9-13-8-16-20(26)23(6-5-19(25)22-11-15-4-3-7-30-15)21(27)24(16)12-14(13)10-18(17)29-2/h3-4,7,9-10,16H,5-6,8,11-12H2,1-2H3,(H,22,25)/t16-/m0/s1
• InChIKey: FZGKCGNVTXJWOK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164276201
• PubChem CID: 17572114

CALCULATED PROPERTIES

• Acid pKa: 13.309021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5745563
• LogD (pH = 7.4): 0.5745558
• Log P: 0.5745563
• Molar Refractivity: 105.9398 cm^3
• Polarizability: 40.66768 Å^3
• Polar Surface Area: 101.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds