2,3-dimethoxy-6-[10-methoxy-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: 192746
• 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(OC)ccc1)cccc3OC
• Canonical SMILES: COc1cccc(c1)C1=NN2C(C1)c1cccc(c1OC2c1ccc(c(c1C(=O)O)OC)OC)OC
• InChI: InChI=1S/C27H26N2O7/c1-32-16-8-5-7-15(13-16)19-14-20-17-9-6-10-21(33-2)24(17)36-26(29(20)28-19)18-11-12-22(34-3)25(35-4)23(18)27(30)31/h5-13,20,26H,14H2,1-4H3,(H,30,31)
• InChIKey: RDCLOEQUFWXZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-[10-methoxy-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-[10-methoxy-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: 164248656
• PubChem CID: 3746457

CALCULATED PROPERTIES

• Acid pKa: 3.0929646
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.399274
• LogD (pH = 7.4): 0.40618014
• Log P: 3.474943
• Molar Refractivity: 130.9878 cm^3
• Polarizability: 50.661976 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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