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

• ChemBase ID: 220333
• Molecular Formular: C22H24N4O5
• Molecular Mass: 424.44976
• Monoisotopic Mass: 424.17466989
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCc1cnccc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H24N4O5/c1-30-18-9-15-8-17-21(28)25(22(29)26(17)13-16(15)10-19(18)31-2)7-5-20(27)24-12-14-4-3-6-23-11-14/h3-4,6,9-11,17H,5,7-8,12-13H2,1-2H3,(H,24,27)/t17-/m0/s1
• InChIKey: OJOWIKZUWGLOPA-KRWDZBQOSA-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-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)propanamide

Database IDs

• PubChem SID: 164276243
• PubChem CID: 17572155

CALCULATED PROPERTIES

• Acid pKa: 14.636662
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22409801
• LogD (pH = 7.4): 0.29562345
• Log P: 0.29663724
• Molar Refractivity: 111.392 cm^3
• Polarizability: 42.85849 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds