N-(2,5-dimethoxyphenyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

• ChemBase ID: 216969
• Molecular Formular: C28H21N3O5
• Molecular Mass: 479.48344
• Monoisotopic Mass: 479.14812079
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(ccc1OC)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc(c(c1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)OC
• InChI: InChI=1S/C28H21N3O5/c1-34-16-8-10-24(35-2)22(14-16)30-25(32)15-36-17-7-9-23-21(13-17)19-11-12-29-26-18-5-3-4-6-20(18)28(33)31(23)27(19)26/h3-14H,15H2,1-2H3,(H,30,32)
• InChIKey: CKJLLZQTZPCUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164272879
• PubChem CID: 16407121

CALCULATED PROPERTIES

• Acid pKa: 11.416562
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5434422
• LogD (pH = 7.4): 3.5462222
• Log P: 3.546298
• Molar Refractivity: 133.7138 cm^3
• Polarizability: 54.46479 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds