2,3-dimethoxy-6-[4-(3-methoxyphenyl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid

• ChemBase ID: 192672
• Molecular Formular: C26H24N2O6
• Molecular Mass: 460.47856
• Monoisotopic Mass: 460.1634365
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1cc(OC)ccc1)cccc3
• Canonical SMILES: COc1cccc(c1)C1=NN2C(C1)c1ccccc1OC2c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C26H24N2O6/c1-31-16-8-6-7-15(13-16)19-14-20-17-9-4-5-10-21(17)34-25(28(20)27-19)18-11-12-22(32-2)24(33-3)23(18)26(29)30/h4-13,20,25H,14H2,1-3H3,(H,29,30)
• InChIKey: MVCRBDJMNCHZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-[4-(3-methoxyphenyl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid
• IUPAC Traditional name: 2,3-dimethoxy-6-[4-(3-methoxyphenyl)-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]benzoic acid

Database IDs

• PubChem SID: 164248582
• PubChem CID: 3697869

CALCULATED PROPERTIES

• Acid pKa: 3.1112244
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.556934
• LogD (pH = 7.4): 0.56385815
• Log P: 3.6183367
• Molar Refractivity: 124.5246 cm^3
• Polarizability: 48.12703 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds