4,5-dimethoxy-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}benzoic acid

• ChemBase ID: 207507
• Molecular Formular: C21H23N3O6
• Molecular Mass: 413.42382
• Monoisotopic Mass: 413.15868547
• SMILES: n12c([C@@H]3CN(C(=O)Nc4c(cc(c(c4)OC)OC)C(=O)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O6/c1-29-17-7-14(20(26)27)15(8-18(17)30-2)22-21(28)23-9-12-6-13(11-23)16-4-3-5-19(25)24(16)10-12/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,22,28)(H,26,27)
• InChIKey: XGJTZPMAFCMZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]benzoic acid

Database IDs

• PubChem SID: 164263417
• PubChem CID: 1779944

CALCULATED PROPERTIES

• Acid pKa: 3.5956116
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.66956633
• LogD (pH = 7.4): -2.1145394
• Log P: 1.230028
• Molar Refractivity: 111.8086 cm^3
• Polarizability: 40.765617 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds