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-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 216880
• Molecular Formular: C26H18N4O3
• Molecular Mass: 434.44612
• Monoisotopic Mass: 434.13789046
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1cnccc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1cccnc1
• InChI: InChI=1S/C26H18N4O3/c31-23(29-14-16-4-3-10-27-13-16)15-33-17-7-8-22-21(12-17)19-9-11-28-24-18-5-1-2-6-20(18)26(32)30(22)25(19)24/h1-13H,14-15H2,(H,29,31)
• InChIKey: KBQMLBPKDBGSHO-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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164272790
• PubChem CID: 16407054

CALCULATED PROPERTIES

• Acid pKa: 13.824457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2754796
• LogD (pH = 7.4): 2.349823
• Log P: 2.3508728
• Molar Refractivity: 121.6847 cm^3
• Polarizability: 50.414192 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds