methyl 2-[(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]acetate

• ChemBase ID: 193461
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C18H19N3O4/c1-18(2)15-11(10-6-4-5-7-12(10)19-15)8-13-16(23)20(9-14(22)25-3)17(24)21(13)18/h4-7,13,19H,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: VWZKKIYBOJPDDM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(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]acetate
• IUPAC Traditional name: methyl 2-[(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]acetate

Database IDs

• PubChem SID: 164249371
• PubChem CID: 1796065

CALCULATED PROPERTIES

• Acid pKa: 14.673192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3132417
• LogD (pH = 7.4): 1.3132417
• Log P: 1.3132417
• Molar Refractivity: 89.3817 cm^3
• Polarizability: 35.67748 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