1,3-dimethyl 5-(2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamido)benzene-1,3-dicarboxylate

• ChemBase ID: 214576
• Molecular Formular: C24H26N2O7
• Molecular Mass: 454.47244
• Monoisotopic Mass: 454.17400118
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)CC1)CC(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(NC(=O)CN2CCc3c(C2)cc2c(c3)OCCCO2)cc(c1)C(=O)OC
• InChI: InChI=1S/C24H26N2O7/c1-30-23(28)16-8-17(24(29)31-2)10-19(9-16)25-22(27)14-26-5-4-15-11-20-21(12-18(15)13-26)33-7-3-6-32-20/h8-12H,3-7,13-14H2,1-2H3,(H,25,27)
• InChIKey: LWRMZXDWYOOEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(2-{2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamido)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(2-{2H,3H,4H,7H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}acetamido)benzene-1,3-dicarboxylate

Database IDs

• PubChem SID: 164270486
• PubChem CID: 4967859

CALCULATED PROPERTIES

• Acid pKa: 12.845779
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9742708
• LogD (pH = 7.4): 2.4362202
• Log P: 2.4468625
• Molar Refractivity: 122.1456 cm^3
• Polarizability: 46.092335 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds