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-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 218939
• Molecular Formular: C28H25N3O4
• Molecular Mass: 467.5158
• Monoisotopic Mass: 467.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCC1OCCC1)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NCC2CCCO2)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H25N3O4/c1-2-6-20-23(35-16-24(32)30-15-17-7-5-14-34-17)11-10-22-25(20)21-12-13-29-26-18-8-3-4-9-19(18)28(33)31(22)27(21)26/h2-4,8-13,17H,1,5-7,14-16H2,(H,30,32)
• InChIKey: IZASCCMIWCETGH-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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164274849
• PubChem CID: 16408877

CALCULATED PROPERTIES

• Acid pKa: 14.997278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3583603
• LogD (pH = 7.4): 3.3611956
• Log P: 3.361232
• Molar Refractivity: 131.771 cm^3
• Polarizability: 54.319958 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