2-{[19-oxo-6-(prop-2-en-1-yl)-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-yl)acetamide

• ChemBase ID: 219065
• Molecular Formular: C28H20N4O3
• Molecular Mass: 460.4834
• Monoisotopic Mass: 460.15354052
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)Nc1cnccc1)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2cccnc2)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H20N4O3/c1-2-6-20-23(35-16-24(33)31-17-7-5-13-29-15-17)11-10-22-25(20)21-12-14-30-26-18-8-3-4-9-19(18)28(34)32(22)27(21)26/h2-5,7-15H,1,6,16H2,(H,31,33)
• InChIKey: PMTIDQCPQFVKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[19-oxo-6-(prop-2-en-1-yl)-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-yl)acetamide
• IUPAC Traditional name: 2-{[19-oxo-6-(prop-2-en-1-yl)-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-yl)acetamide

Database IDs

• PubChem SID: 164274975
• PubChem CID: 16408989

CALCULATED PROPERTIES

• Acid pKa: 11.763864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7116525
• LogD (pH = 7.4): 3.7421176
• Log P: 3.742539
• Molar Refractivity: 132.9178 cm^3
• Polarizability: 53.86364 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds