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

• ChemBase ID: 220252
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C19H25N3O6/c1-27-15-9-12-8-14-18(25)21(6-4-17(24)20-5-3-7-23)19(26)22(14)11-13(12)10-16(15)28-2/h9-10,14,23H,3-8,11H2,1-2H3,(H,20,24)/t14-/m0/s1
• InChIKey: GZFFLRUQTCJFGE-AWEZNQCLSA-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-(3-hydroxypropyl)propanamide
• IUPAC Traditional name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(3-hydroxypropyl)propanamide

Database IDs

• PubChem SID: 164276162
• PubChem CID: 17572075

CALCULATED PROPERTIES

• Acid pKa: 14.781595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8403058
• LogD (pH = 7.4): -0.84030575
• Log P: -0.84030575
• Molar Refractivity: 100.094 cm^3
• Polarizability: 38.524483 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds