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-propylacetamide

• ChemBase ID: 218888
• Molecular Formular: C26H23N3O3
• Molecular Mass: 425.47912
• Monoisotopic Mass: 425.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCCC)ccn4)cccc3
• Canonical SMILES: CCCNC(=O)COc1ccc2c(c1CC=C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H23N3O3/c1-3-7-18-21(32-15-22(30)27-13-4-2)11-10-20-23(18)19-12-14-28-24-16-8-5-6-9-17(16)26(31)29(20)25(19)24/h3,5-6,8-12,14H,1,4,7,13,15H2,2H3,(H,27,30)
• InChIKey: ZYYGREKARNCNNV-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-propylacetamide
• 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-propylacetamide

Database IDs

• PubChem SID: 164274798
• PubChem CID: 16408828

CALCULATED PROPERTIES

• Acid pKa: 15.170221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8191016
• LogD (pH = 7.4): 3.821937
• Log P: 3.8219733
• Molar Refractivity: 122.7889 cm^3
• Polarizability: 50.716084 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