ethyl 4-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase ID: 192122
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: N12C(=O)N(C(=O)[C@@H]2Cc2c(C1(C)C)[nH]c1c2cccc1)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C24H23N3O4/c1-4-31-22(29)14-9-11-15(12-10-14)26-21(28)19-13-17-16-7-5-6-8-18(16)25-20(17)24(2,3)27(19)23(26)30/h5-12,19,25H,4,13H2,1-3H3/t19-/m0/s1
• InChIKey: SONVRNZNTWZDMV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(15S)-10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

Database IDs

• PubChem SID: 164248032
• PubChem CID: 7061446

CALCULATED PROPERTIES

• Acid pKa: 12.9355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7076077
• LogD (pH = 7.4): 3.7076066
• Log P: 3.7076077
• Molar Refractivity: 115.0795 cm^3
• Polarizability: 45.20842 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds