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

• ChemBase ID: 220233
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H28N4O5/c1-34-22-12-17-11-21-25(32)29(26(33)30(21)15-18(17)13-23(22)35-2)10-8-24(31)27-9-7-16-14-28-20-6-4-3-5-19(16)20/h3-6,12-14,21,28H,7-11,15H2,1-2H3,(H,27,31)/t21-/m0/s1
• InChIKey: MWSDEALGTWVXDM-NRFANRHFSA-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-(1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164276143
• PubChem CID: 17572058

CALCULATED PROPERTIES

• Acid pKa: 14.87605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9017328
• LogD (pH = 7.4): 1.9017328
• Log P: 1.9017328
• Molar Refractivity: 129.3904 cm^3
• Polarizability: 50.743565 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds