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)-N-(3-phenylpropyl)acetamide

• ChemBase ID: 217260
• Molecular Formular: C29H23N3O3
• Molecular Mass: 461.51122
• Monoisotopic Mass: 461.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCc1ccccc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCCc1ccccc1
• InChI: InChI=1S/C29H23N3O3/c33-26(30-15-6-9-19-7-2-1-3-8-19)18-35-20-12-13-25-24(17-20)22-14-16-31-27-21-10-4-5-11-23(21)29(34)32(25)28(22)27/h1-5,7-8,10-14,16-17H,6,9,15,18H2,(H,30,33)
• InChIKey: CLUPFBPYGSUQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-(3-phenylpropyl)acetamide
• IUPAC Traditional name: 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)-N-(3-phenylpropyl)acetamide

Database IDs

• PubChem SID: 164273170
• PubChem CID: 16407348

CALCULATED PROPERTIES

• Acid pKa: 15.15841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2989197
• LogD (pH = 7.4): 4.301739
• Log P: 4.301775
• Molar Refractivity: 133.1976 cm^3
• Polarizability: 55.049194 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds