6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methoxy-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: 191502
• Molecular Formular: C28H26N2O8
• Molecular Mass: 518.51464
• Monoisotopic Mass: 518.1689158
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1cc2c(OCCO2)cc1)cccc3OC
• Canonical SMILES: COc1cccc2c1OC(N1C2CC(=N1)c1ccc2c(c1)OCCO2)c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C28H26N2O8/c1-33-21-6-4-5-16-19-14-18(15-7-9-20-23(13-15)37-12-11-36-20)29-30(19)27(38-25(16)21)17-8-10-22(34-2)26(35-3)24(17)28(31)32/h4-10,13,19,27H,11-12,14H2,1-3H3,(H,31,32)
• InChIKey: MCVVNFOCPGMJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methoxy-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methoxy-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: 164247412
• PubChem CID: 4358889

CALCULATED PROPERTIES

• Acid pKa: 2.1749742
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.0700856
• LogD (pH = 7.4): 0.07698206
• Log P: 3.1503875
• Molar Refractivity: 135.482 cm^3
• Polarizability: 52.48163 Å^3
• Polar Surface Area: 108.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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