6-[4-(2,5-dimethylphenyl)-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: 191985
• Molecular Formular: C27H26N2O5
• Molecular Mass: 458.50574
• Monoisotopic Mass: 458.18417194
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1c(ccc(c1)C)C)cccc3
• Canonical SMILES: COc1ccc(c(c1OC)C(=O)O)C1Oc2ccccc2C2N1N=C(C2)c1cc(C)ccc1C
• InChI: InChI=1S/C27H26N2O5/c1-15-9-10-16(2)19(13-15)20-14-21-17-7-5-6-8-22(17)34-26(29(21)28-20)18-11-12-23(32-3)25(33-4)24(18)27(30)31/h5-13,21,26H,14H2,1-4H3,(H,30,31)
• InChIKey: RXRYPKODTJHOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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: 164247895
• PubChem CID: 3698385

CALCULATED PROPERTIES

• Acid pKa: 3.2176836
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7412956
• LogD (pH = 7.4): 1.7484082
• Log P: 4.7128882
• Molar Refractivity: 128.1438 cm^3
• Polarizability: 49.124237 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds