N-(2H-1,3-benzodioxol-5-ylmethyl)-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: 202944
• Molecular Formular: C29H24N4O5
• Molecular Mass: 508.52466
• Monoisotopic Mass: 508.17466989
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCc2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H24N4O5/c1-29-25-19(18-6-2-4-8-21(18)31-25)12-13-32(29)28(36)33(27(29)35)22-9-5-3-7-20(22)26(34)30-15-17-10-11-23-24(14-17)38-16-37-23/h2-11,14,31H,12-13,15-16H2,1H3,(H,30,34)/t29-/m0/s1
• InChIKey: WYSKRRCPLHXRLY-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-(2H-1,3-benzodioxol-5-ylmethyl)-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: 164258854
• PubChem CID: 16400451

CALCULATED PROPERTIES

• Acid pKa: 14.03448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5049598
• LogD (pH = 7.4): 3.5049598
• Log P: 3.50496
• Molar Refractivity: 138.3165 cm^3
• Polarizability: 53.84078 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds