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

• ChemBase ID: 189152
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1cc(c(cc1)OC)OC)cccc3
• Canonical SMILES: COc1ccc(cc1OC)C1=NN2C(C1)c1ccccc1OC2c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C27H26N2O7/c1-32-21-11-9-15(13-23(21)34-3)18-14-19-16-7-5-6-8-20(16)36-26(29(19)28-18)17-10-12-22(33-2)25(35-4)24(17)27(30)31/h5-13,19,26H,14H2,1-4H3,(H,30,31)
• InChIKey: IHNSIYZSOLOHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245062
• PubChem CID: 3558049

CALCULATED PROPERTIES

• Acid pKa: 3.1177387
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.3992544
• LogD (pH = 7.4): 0.40618885
• Log P: 3.4540823
• Molar Refractivity: 130.9878 cm^3
• Polarizability: 50.66162 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds