methyl 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]acetate

• ChemBase ID: 193304
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: [C@]12(N(C(=O)N(C1=O)CC(=O)OC)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COC(=O)CN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C17H17N3O4/c1-17-14-11(10-5-3-4-6-12(10)18-14)7-8-20(17)16(23)19(15(17)22)9-13(21)24-2/h3-6,18H,7-9H2,1-2H3/t17-/m0/s1
• InChIKey: UNCLXJBPCRNKKB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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]acetate
• IUPAC Traditional name: methyl 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]acetate

Database IDs

• PubChem SID: 164249214
• PubChem CID: 6574750

CALCULATED PROPERTIES

• Acid pKa: 15.004283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0488559
• LogD (pH = 7.4): 1.0488559
• Log P: 1.0488559
• Molar Refractivity: 85.038 cm^3
• Polarizability: 33.840034 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds