6-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)hexanamide

• ChemBase ID: 219863
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCCCC(=O)NCc1cnccc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCCCC(=O)NCc1cccnc1
• InChI: InChI=1S/C25H30N4O5/c1-33-21-12-18-11-20-24(31)28(25(32)29(20)16-19(18)13-22(21)34-2)10-5-3-4-8-23(30)27-15-17-7-6-9-26-14-17/h6-7,9,12-14,20H,3-5,8,10-11,15-16H2,1-2H3,(H,27,30)/t20-/m0/s1
• InChIKey: ZQSDNOCDIBHHJC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)hexanamide
• IUPAC Traditional name: 6-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(pyridin-3-ylmethyl)hexanamide

Database IDs

• PubChem SID: 164275773
• PubChem CID: 17571742

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4018961
• LogD (pH = 7.4): 1.473422
• Log P: 1.4744358
• Molar Refractivity: 125.349 cm^3
• Polarizability: 48.35938 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.747373

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds