6-(2-methylprop-2-en-1-yl)-5-(2-oxopropoxy)-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-19-one

• ChemBase ID: 218064
• Molecular Formular: C25H20N2O3
• Molecular Mass: 396.4379
• Monoisotopic Mass: 396.14739251
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)C)ccn4)cccc3
• Canonical SMILES: CC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C25H20N2O3/c1-14(2)12-19-21(30-13-15(3)28)9-8-20-22(19)18-10-11-26-23-16-6-4-5-7-17(16)25(29)27(20)24(18)23/h4-11H,1,12-13H2,2-3H3
• InChIKey: GXPVKFCMXXOAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylprop-2-en-1-yl)-5-(2-oxopropoxy)-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-19-one
• IUPAC Traditional name: 6-(2-methylprop-2-en-1-yl)-5-(2-oxopropoxy)-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-19-one

Database IDs

• PubChem SID: 164273974
• PubChem CID: 16408045

CALCULATED PROPERTIES

• Acid pKa: 18.27527
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.096013
• LogD (pH = 7.4): 4.09886
• Log P: 4.098896
• Molar Refractivity: 114.6305 cm^3
• Polarizability: 47.76321 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds