6-imino-7-[2-(morpholin-4-yl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

• ChemBase ID: 229532
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCN1CCOCC1)C#N
• Canonical SMILES: N#Cc1cc2c(n(c1=N)CCN1CCOCC1)nc1n(c2=O)cccc1
• InChI: InChI=1S/C18H18N6O2/c19-12-13-11-14-17(21-15-3-1-2-4-23(15)18(14)25)24(16(13)20)6-5-22-7-9-26-10-8-22/h1-4,11,20H,5-10H2
• InChIKey: DARLKQDSBGRZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-7-[2-(morpholin-4-yl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
• IUPAC Traditional name: 6-imino-7-[2-(morpholin-4-yl)ethyl]-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
• Synonyms: 2-Imino-1-(2-morpholin-4-yl-ethyl)-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carbonitrile

Database IDs

• MDL Number: MFCD03509756
• PubChem SID: 164285442
• PubChem CID: 1077442

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.793453
• LogD (pH = 7.4): 0.008692899
• Log P: 0.039069064
• Molar Refractivity: 118.8969 cm^3
• Polarizability: 35.89219 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%