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

• ChemBase ID: 198054
• Molecular Formular: C22H19N5O3
• Molecular Mass: 401.41796
• Monoisotopic Mass: 401.14878949
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: N#Cc1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C22H19N5O3/c1-29-17-7-6-14(11-18(17)30-2)8-10-27-20(24)15(13-23)12-16-21(27)25-19-5-3-4-9-26(19)22(16)28/h3-7,9,11-12,24H,8,10H2,1-2H3
• InChIKey: LBHLZGUFAJAVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-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: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile

Database IDs

• PubChem SID: 164253964
• PubChem CID: 4671096

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9305052
• LogD (pH = 7.4): 1.936638
• Log P: 1.9367168
• Molar Refractivity: 134.0973 cm^3
• Polarizability: 41.577427 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds