2-{[6-(2-methylprop-2-en-1-yl)-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-(propan-2-yl)acetamide

• ChemBase ID: 218098
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NC(C)C)ccn4)cccc3
• Canonical SMILES: CC(NC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C27H25N3O3/c1-15(2)13-20-22(33-14-23(31)29-16(3)4)10-9-21-24(20)19-11-12-28-25-17-7-5-6-8-18(17)27(32)30(21)26(19)25/h5-12,16H,1,13-14H2,2-4H3,(H,29,31)
• InChIKey: ZCSUMIRBNVXGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(2-methylprop-2-en-1-yl)-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-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{[6-(2-methylprop-2-en-1-yl)-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: 164274008
• PubChem CID: 16408078

CALCULATED PROPERTIES

• Acid pKa: 15.112043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9565153
• LogD (pH = 7.4): 3.9593508
• Log P: 3.959387
• Molar Refractivity: 126.9657 cm^3
• Polarizability: 52.562927 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds