ethyl 4-[(2S)-12-methoxy-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: 202924
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)OCC)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C24H23N3O5/c1-4-32-21(28)14-5-7-15(8-6-14)27-22(29)24(2)20-17(11-12-26(24)23(27)30)18-13-16(31-3)9-10-19(18)25-20/h5-10,13,25H,4,11-12H2,1-3H3/t24-/m0/s1
• InChIKey: WJQSKLUGRYZHBB-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2S)-12-methoxy-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)-12-methoxy-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: 164258834
• PubChem CID: 16400439

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2855506
• LogD (pH = 7.4): 3.2855506
• Log P: 3.2855506
• Molar Refractivity: 117.199 cm^3
• Polarizability: 45.890602 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds