N-(2H-1,3-benzodioxol-5-ylmethyl)-7-butyl-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: 198620
• Molecular Formular: C24H23N5O4
• Molecular Mass: 445.47052
• Monoisotopic Mass: 445.17500424
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23N5O4/c1-2-3-9-29-21(25)16(12-17-22(29)27-20-6-4-5-10-28(20)24(17)31)23(30)26-13-15-7-8-18-19(11-15)33-14-32-18/h4-8,10-12,25H,2-3,9,13-14H2,1H3,(H,26,30)
• InChIKey: WKQNUZLDBBEYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-7-butyl-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-butyl-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: 164254530
• PubChem CID: 3656788

CALCULATED PROPERTIES

• Acid pKa: 14.840518
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0685906
• LogD (pH = 7.4): 2.1022027
• Log P: 2.1026485
• Molar Refractivity: 143.796 cm^3
• Polarizability: 45.980522 Å^3
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds