N-[2-(4-methoxyphenyl)ethyl]-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: 217021
• Molecular Formular: C29H23N3O4
• Molecular Mass: 477.51062
• Monoisotopic Mass: 477.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccc(cc1)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H23N3O4/c1-35-19-8-6-18(7-9-19)12-14-30-26(33)17-36-20-10-11-25-24(16-20)22-13-15-31-27-21-4-2-3-5-23(21)29(34)32(25)28(22)27/h2-11,13,15-16H,12,14,17H2,1H3,(H,30,33)
• InChIKey: WUWOTENPHAUUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-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: 164272931
• PubChem CID: 16407162

CALCULATED PROPERTIES

• Acid pKa: 14.971992
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6966798
• LogD (pH = 7.4): 3.6994991
• Log P: 3.6995351
• Molar Refractivity: 135.0598 cm^3
• Polarizability: 55.678658 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds