ethyl 4-[(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]benzoate

• ChemBase ID: 193229
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)OCC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H21N3O4/c1-3-30-20(27)14-8-10-15(11-9-14)26-21(28)23(2)19-17(12-13-25(23)22(26)29)16-6-4-5-7-18(16)24-19/h4-11,24H,3,12-13H2,1-2H3/t23-/m0/s1
• InChIKey: OFEWNLKBRIUCLZ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(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]benzoate
• IUPAC Traditional name: ethyl 4-[(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]benzoate

Database IDs

• PubChem SID: 164249139
• PubChem CID: 7082269

CALCULATED PROPERTIES

• Acid pKa: 15.003991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.443222
• LogD (pH = 7.4): 3.443222
• Log P: 3.443222
• Molar Refractivity: 110.7358 cm^3
• Polarizability: 43.366585 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds