methyl 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}acetate

• ChemBase ID: 216911
• Molecular Formular: C25H20N2O4
• Molecular Mass: 412.4373
• Monoisotopic Mass: 412.14230713
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)OC)ccn4)cccc3
• Canonical SMILES: COC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C25H20N2O4/c1-14(2)12-18-20(31-13-21(28)30-3)9-8-19-22(18)17-10-11-26-23-15-6-4-5-7-16(15)25(29)27(19)24(17)23/h4-11H,1,12-13H2,2-3H3
• InChIKey: GXIIRIYEQFOOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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}acetate
• IUPAC Traditional name: methyl 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}acetate

Database IDs

• PubChem SID: 164272821
• PubChem CID: 8016428

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.912302
• LogD (pH = 7.4): 3.9151287
• Log P: 3.9151647
• Molar Refractivity: 115.8485 cm^3
• Polarizability: 48.40603 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds