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

• ChemBase ID: 198801
• Molecular Formular: C31H31N5O4
• Molecular Mass: 537.60894
• Monoisotopic Mass: 537.2376045
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=N)c(cc2c1nc1c(C)cccn1c2=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C31H31N5O4/c1-20-8-7-16-36-28(20)34-29-24(31(36)38)19-23(30(37)33-15-13-21-9-5-4-6-10-21)27(32)35(29)17-14-22-11-12-25(39-2)26(18-22)40-3/h4-12,16,18-19,32H,13-15,17H2,1-3H3,(H,33,37)
• InChIKey: IETHOULFMICKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254711
• PubChem CID: 4300943

CALCULATED PROPERTIES

• Acid pKa: 15.159255
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.5100493
• LogD (pH = 7.4): 3.5371625
• Log P: 3.5375195
• Molar Refractivity: 175.5616 cm^3
• Polarizability: 58.04583 Å^3
• Polar Surface Area: 107.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds