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}propanoate

• ChemBase ID: 218836
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OC(C(=O)OC)C)ccn4)cccc3
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C26H22N2O4/c1-14(2)13-19-21(32-15(3)26(30)31-4)10-9-20-22(19)18-11-12-27-23-16-7-5-6-8-17(16)25(29)28(20)24(18)23/h5-12,15H,1,13H2,2-4H3
• InChIKey: FHVZFWSXEQUBRJ-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}propanoate
• 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}propanoate

Database IDs

• PubChem SID: 164274746
• PubChem CID: 16408782

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.481087
• LogD (pH = 7.4): 4.483893
• Log P: 4.483929
• Molar Refractivity: 120.3424 cm^3
• Polarizability: 50.25257 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