4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)butanamide

• ChemBase ID: 220015
• Molecular Formular: C22H25N3O6
• Molecular Mass: 427.4504
• Monoisotopic Mass: 427.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)NCc1occc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)NCc1ccco1
• InChI: InChI=1S/C22H25N3O6/c1-29-18-10-14-9-17-21(27)24(22(28)25(17)13-15(14)11-19(18)30-2)7-3-6-20(26)23-12-16-5-4-8-31-16/h4-5,8,10-11,17H,3,6-7,9,12-13H2,1-2H3,(H,23,26)/t17-/m0/s1
• InChIKey: YPPRVZYHJHJGTF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)butanamide
• IUPAC Traditional name: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(furan-2-ylmethyl)butanamide

Database IDs

• PubChem SID: 164275925
• PubChem CID: 17571876

CALCULATED PROPERTIES

• Acid pKa: 13.479994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86321735
• LogD (pH = 7.4): 0.8632172
• Log P: 0.86321753
• Molar Refractivity: 110.6948 cm^3
• Polarizability: 42.496506 Å^3
• Polar Surface Area: 101.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds