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

• ChemBase ID: 191819
• Molecular Formular: C30H26N2O6
• Molecular Mass: 510.53724
• Monoisotopic Mass: 510.17908656
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1cc2c(cc1)cccc2)cccc3OC
• Canonical SMILES: COc1cccc2c1OC(N1C2CC(=N1)c1ccc2c(c1)cccc2)c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C30H26N2O6/c1-35-24-10-6-9-20-23-16-22(19-12-11-17-7-4-5-8-18(17)15-19)31-32(23)29(38-27(20)24)21-13-14-25(36-2)28(37-3)26(21)30(33)34/h4-15,23,29H,16H2,1-3H3,(H,33,34)
• InChIKey: BGHUDAMQWGMACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-[10-methoxy-4-(naphthalen-2-yl)-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-(naphthalen-2-yl)-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: 164247729
• PubChem CID: 3746027

CALCULATED PROPERTIES

• Acid pKa: 3.1757395
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.5463114
• LogD (pH = 7.4): 1.5533543
• Log P: 4.551386
• Molar Refractivity: 140.9748 cm^3
• Polarizability: 55.611023 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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