4-[(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]butanamide

• ChemBase ID: 220379
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H30N4O5/c1-35-23-13-18-12-22-26(33)30(27(34)31(22)16-19(18)14-24(23)36-2)11-5-8-25(32)28-10-9-17-15-29-21-7-4-3-6-20(17)21/h3-4,6-7,13-15,22,29H,5,8-12,16H2,1-2H3,(H,28,32)/t22-/m0/s1
• InChIKey: LBEFQRGIMZEHOM-QFIPXVFZSA-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-[2-(1H-indol-3-yl)ethyl]butanamide
• IUPAC Traditional name: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]butanamide

Database IDs

• PubChem SID: 164276289
• PubChem CID: 17572195

CALCULATED PROPERTIES

• Acid pKa: 14.91164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1903937
• LogD (pH = 7.4): 2.190394
• Log P: 2.1903942
• Molar Refractivity: 134.1454 cm^3
• Polarizability: 52.582783 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds