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

• ChemBase ID: 220453
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCCO
• Canonical SMILES: OCCNC(=O)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C18H23N3O6/c1-26-14-8-11-7-13-17(24)20(5-3-16(23)19-4-6-22)18(25)21(13)10-12(11)9-15(14)27-2/h8-9,13,22H,3-7,10H2,1-2H3,(H,19,23)/t13-/m0/s1
• InChIKey: NSNQPBNQFCOJTJ-ZDUSSCGKSA-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-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(2-hydroxyethyl)propanamide

Database IDs

• PubChem SID: 164276363
• PubChem CID: 17572257

CALCULATED PROPERTIES

• Acid pKa: 14.684226
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9002655
• LogD (pH = 7.4): -0.9002655
• Log P: -0.90026546
• Molar Refractivity: 95.2286 cm^3
• Polarizability: 36.698353 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds