N-[2-(4-methoxyphenyl)ethyl]-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: 202092
• Molecular Formular: C30H28N4O4
• Molecular Mass: 508.56772
• Monoisotopic Mass: 508.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C30H28N4O4/c1-30-26-22(21-7-3-5-9-24(21)32-26)16-18-33(30)29(37)34(28(30)36)25-10-6-4-8-23(25)27(35)31-17-15-19-11-13-20(38-2)14-12-19/h3-14,32H,15-18H2,1-2H3,(H,31,35)/t30-/m0/s1
• InChIKey: PNNJHQVWAOTMME-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-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-methoxyphenyl)ethyl]-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: 164258002
• PubChem CID: 6570313

CALCULATED PROPERTIES

• Acid pKa: 14.056991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0127163
• LogD (pH = 7.4): 4.0127163
• Log P: 4.0127163
• Molar Refractivity: 143.7678 cm^3
• Polarizability: 55.733627 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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