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

• ChemBase ID: 201099
• Molecular Formular: C23H21N5O5
• Molecular Mass: 447.44334
• Monoisotopic Mass: 447.1542688
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCOC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N5O5/c1-31-9-8-28-20(24)15(11-16-21(28)26-19-4-2-3-7-27(19)23(16)30)22(29)25-12-14-5-6-17-18(10-14)33-13-32-17/h2-7,10-11,24H,8-9,12-13H2,1H3,(H,25,29)
• InChIKey: UTQGDGXAIOYSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-7-(2-methoxyethyl)-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)-6-imino-7-(2-methoxyethyl)-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: 164257009
• PubChem CID: 4561819

CALCULATED PROPERTIES

• Acid pKa: 14.735159
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.7222897
• LogD (pH = 7.4): 0.7316533
• Log P: 0.731774
• Molar Refractivity: 140.9659 cm^3
• Polarizability: 44.866737 Å^3
• Polar Surface Area: 116.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds