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

• ChemBase ID: 196909
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1C
• InChI: InChI=1S/C23H23N5O3/c1-14-5-4-11-28-20(14)26-21-18(23(28)30)13-17(22(29)25-2)19(24)27(21)12-10-15-6-8-16(31-3)9-7-15/h4-9,11,13,24H,10,12H2,1-3H3,(H,25,29)
• InChIKey: XQRYGZIQFNKWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-N,11-dimethyl-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: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-N,11-dimethyl-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: 164252819
• PubChem CID: 3755377

CALCULATED PROPERTIES

• Acid pKa: 15.360825
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6543041
• LogD (pH = 7.4): 1.6816957
• Log P: 1.6820564
• Molar Refractivity: 139.7308 cm^3
• Polarizability: 44.098957 Å^3
• Polar Surface Area: 98.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds