N-[(2-methoxyphenyl)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: 202613
• Molecular Formular: C29H26N4O4
• Molecular Mass: 494.54114
• Monoisotopic Mass: 494.19540533
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C29H26N4O4/c1-29-25-20(19-10-4-6-12-22(19)31-25)15-16-32(29)28(36)33(27(29)35)23-13-7-5-11-21(23)26(34)30-17-18-9-3-8-14-24(18)37-2/h3-14,31H,15-17H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: XWFVDUHNKKOMRP-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)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-methoxyphenyl)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: 164258523
• PubChem CID: 6570610

CALCULATED PROPERTIES

• Acid pKa: 13.982703
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7240553
• LogD (pH = 7.4): 3.724055
• Log P: 3.7240553
• Molar Refractivity: 139.0128 cm^3
• Polarizability: 53.889694 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds