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

• ChemBase ID: 220050
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)NCc1cnccc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)NCc1cccnc1
• InChI: InChI=1S/C23H26N4O5/c1-31-19-10-16-9-18-22(29)26(23(30)27(18)14-17(16)11-20(19)32-2)8-4-6-21(28)25-13-15-5-3-7-24-12-15/h3,5,7,10-12,18H,4,6,8-9,13-14H2,1-2H3,(H,25,28)/t18-/m0/s1
• InChIKey: VMSJUMAPYHPFCO-SFHVURJKSA-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-(pyridin-3-ylmethyl)butanamide
• IUPAC Traditional name: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)butanamide

Database IDs

• PubChem SID: 164275960
• PubChem CID: 17571908

CALCULATED PROPERTIES

• Acid pKa: 14.718823
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51275903
• LogD (pH = 7.4): 0.58428466
• Log P: 0.5852984
• Molar Refractivity: 116.147 cm^3
• Polarizability: 44.691193 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds