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

• ChemBase ID: 200303
• Molecular Formular: C26H27N5O5
• Molecular Mass: 489.52308
• Monoisotopic Mass: 489.20121899
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC(C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CC(OCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H27N5O5/c1-16(2)34-11-5-10-31-23(27)18(13-19-24(31)29-22-6-3-4-9-30(22)26(19)33)25(32)28-14-17-7-8-20-21(12-17)36-15-35-20/h3-4,6-9,12-13,16,27H,5,10-11,14-15H2,1-2H3,(H,28,32)
• InChIKey: OCNGMEOYGXLDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-imino-2-oxo-7-[3-(propan-2-yloxy)propyl]-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-(3-isopropoxypropyl)-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: 164256213
• PubChem CID: 3395289

CALCULATED PROPERTIES

• Acid pKa: 14.67927
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.5346458
• LogD (pH = 7.4): 1.5647193
• Log P: 1.5651168
• Molar Refractivity: 154.9987 cm^3
• Polarizability: 50.36832 Å^3
• Polar Surface Area: 116.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds