4,5-dimethoxy-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

• ChemBase ID: 203427
• Molecular Formular: C23H21N3O6
• Molecular Mass: 435.42934
• Monoisotopic Mass: 435.14303541
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(c(cc1OC)C(=O)O)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H21N3O6/c1-23-19-13(12-6-4-5-7-15(12)24-19)8-9-25(23)22(30)26(21(23)29)16-11-18(32-3)17(31-2)10-14(16)20(27)28/h4-7,10-11,24H,8-9H2,1-3H3,(H,27,28)/t23-/m0/s1
• InChIKey: DHDPRSTWRMBXON-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzoic acid

Database IDs

• PubChem SID: 164259337
• PubChem CID: 6571188

CALCULATED PROPERTIES

• Acid pKa: 3.3868692
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.32505235
• LogD (pH = 7.4): -0.9810199
• Log P: 2.4251773
• Molar Refractivity: 114.1445 cm^3
• Polarizability: 44.504223 Å^3
• Polar Surface Area: 112.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds