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

• ChemBase ID: 202213
• Molecular Formular: C26H29N5O4
• Molecular Mass: 475.53956
• Monoisotopic Mass: 475.22195443
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1C
• InChI: InChI=1S/C26H29N5O4/c1-17-6-4-13-31-23(17)29-24-21(26(31)33)16-20(25(32)28-12-5-15-34-2)22(27)30(24)14-11-18-7-9-19(35-3)10-8-18/h4,6-10,13,16,27H,5,11-12,14-15H2,1-3H3,(H,28,32)
• InChIKey: YMLNYDWHAMWTJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-imino-7-[2-(4-methoxyphenyl)ethyl]-N-(3-methoxypropyl)-11-methyl-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-(3-methoxypropyl)-11-methyl-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: 164258123
• PubChem CID: 3726498

CALCULATED PROPERTIES

• Acid pKa: 15.281696
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.667542
• LogD (pH = 7.4): 1.6946833
• Log P: 1.6950407
• Molar Refractivity: 155.6397 cm^3
• Polarizability: 50.32109 Å^3
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds