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-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 218916
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCC1OCCC1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)NCC1CCCO1
• InChI: InChI=1S/C29H27N3O4/c1-17(2)14-22-24(36-16-25(33)31-15-18-6-5-13-35-18)10-9-23-26(22)21-11-12-30-27-19-7-3-4-8-20(19)29(34)32(23)28(21)27/h3-4,7-12,18H,1,5-6,13-16H2,2H3,(H,31,33)
• InChIKey: QPGMBUYWLQNUCM-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-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional 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-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164274826
• PubChem CID: 16408856

CALCULATED PROPERTIES

• Acid pKa: 15.035944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6017215
• LogD (pH = 7.4): 3.604557
• Log P: 3.6045933
• Molar Refractivity: 136.053 cm^3
• Polarizability: 56.166107 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds