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

• ChemBase ID: 200444
• Molecular Formular: C22H21N5O3
• Molecular Mass: 403.43384
• Monoisotopic Mass: 403.16443956
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)CC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C22H21N5O3/c1-3-26-19(23)16(21(28)24-13-14-7-9-15(30-2)10-8-14)12-17-20(26)25-18-6-4-5-11-27(18)22(17)29/h4-12,23H,3,13H2,1-2H3,(H,24,28)
• InChIKey: GXLNNMQTJJXBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256354
• PubChem CID: 5152491

CALCULATED PROPERTIES

• Acid pKa: 14.997913
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3150607
• LogD (pH = 7.4): 1.354131
• Log P: 1.3546528
• Molar Refractivity: 135.3673 cm^3
• Polarizability: 42.334305 Å^3
• Polar Surface Area: 98.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds