N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203811
• Molecular Formular: C30H28N4O5
• Molecular Mass: 524.56712
• Monoisotopic Mass: 524.20597002
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCc2c(cc(cc2)OC)OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C30H28N4O5/c1-30-26-21(20-8-4-6-10-23(20)32-26)14-15-33(30)29(37)34(28(30)36)24-11-7-5-9-22(24)27(35)31-17-18-12-13-19(38-2)16-25(18)39-3/h4-13,16,32H,14-15,17H2,1-3H3,(H,31,35)/t30-/m0/s1
• InChIKey: WFHRMUDUHRWVHH-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259721
• PubChem CID: 6571416

CALCULATED PROPERTIES

• Acid pKa: 14.002746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5663838
• LogD (pH = 7.4): 3.5663838
• Log P: 3.566384
• Molar Refractivity: 145.476 cm^3
• Polarizability: 56.408836 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds