N-(9-ethyl-9H-carbazol-3-yl)-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: 217086
• Molecular Formular: C34H24N4O3
• Molecular Mass: 536.57936
• Monoisotopic Mass: 536.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc2c(n(c5c2cccc5)CC)cc1)ccn4)cccc3
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C34H24N4O3/c1-2-37-28-10-6-5-7-22(28)26-17-20(11-13-29(26)37)36-31(39)19-41-21-12-14-30-27(18-21)24-15-16-35-32-23-8-3-4-9-25(23)34(40)38(30)33(24)32/h3-18H,2,19H2,1H3,(H,36,39)
• InChIKey: JXEWTXNGUMJFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9-ethyl-9H-carbazol-3-yl)-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-(9-ethylcarbazol-3-yl)-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: 164272996
• PubChem CID: 16407215

CALCULATED PROPERTIES

• Acid pKa: 12.48575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.556909
• LogD (pH = 7.4): 5.559725
• Log P: 5.5597644
• Molar Refractivity: 157.8469 cm^3
• Polarizability: 65.95504 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds