methyl 7-(2-hydroxyethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

• ChemBase ID: 193037
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: c12c(c(=O)n3c(n1)c(ccc3)C)cc(c(=N)n2CCO)C(=O)OC
• Canonical SMILES: OCCn1c2nc3c(C)cccn3c(=O)c2cc(c1=N)C(=O)OC
• InChI: InChI=1S/C16H16N4O4/c1-9-4-3-5-20-13(9)18-14-11(15(20)22)8-10(16(23)24-2)12(17)19(14)6-7-21/h3-5,8,17,21H,6-7H2,1-2H3
• InChIKey: WDHIUDPEKZRYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(2-hydroxyethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• IUPAC Traditional name: methyl 7-(2-hydroxyethyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

Database IDs

• PubChem SID: 164248947
• PubChem CID: 906402

CALCULATED PROPERTIES

• Acid pKa: 15.55942
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.09748536
• LogD (pH = 7.4): 0.09896641
• Log P: 0.09898533
• Molar Refractivity: 108.2425 cm^3
• Polarizability: 32.307022 Å^3
• Polar Surface Area: 106.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds