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

• ChemBase ID: 200879
• Molecular Formular: C22H19N5O4
• Molecular Mass: 417.41736
• Monoisotopic Mass: 417.14370411
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H19N5O4/c1-2-26-19(23)14(10-15-20(26)25-18-5-3-4-8-27(18)22(15)29)21(28)24-11-13-6-7-16-17(9-13)31-12-30-16/h3-10,23H,2,11-12H2,1H3,(H,24,28)
• InChIKey: DQRHLIZHLNDBBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-7-ethyl-6-imino-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: N-(2H-1,3-benzodioxol-5-ylmethyl)-7-ethyl-6-imino-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: 164256789
• PubChem CID: 3833346

CALCULATED PROPERTIES

• Acid pKa: 14.745061
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.09596
• LogD (pH = 7.4): 1.1350356
• Log P: 1.1355574
• Molar Refractivity: 134.671 cm^3
• Polarizability: 42.31023 Å^3
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds