N-(2H-1,3-benzodioxol-5-yl)-4-[(2S)-12-methoxy-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: 205719
• Molecular Formular: C29H24N4O6
• Molecular Mass: 524.52406
• Monoisotopic Mass: 524.16958451
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3cc4c(OCO4)cc3)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H24N4O6/c1-29-25-20(21-14-19(37-2)8-9-22(21)31-25)11-12-32(29)28(36)33(27(29)35)18-6-3-16(4-7-18)26(34)30-17-5-10-23-24(13-17)39-15-38-23/h3-10,13-14,31H,11-12,15H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: GHOINNNZCBTHQA-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[(2S)-12-methoxy-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-yl)-4-[(2S)-12-methoxy-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: 164261629
• PubChem CID: 6572241

CALCULATED PROPERTIES

• Acid pKa: 11.285378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6403832
• LogD (pH = 7.4): 3.6403303
• Log P: 3.640384
• Molar Refractivity: 141.7255 cm^3
• Polarizability: 54.709217 Å^3
• Polar Surface Area: 113.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds