propan-2-yl 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}acetate

• ChemBase ID: 218278
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)OC(C)C)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)OC(C)C)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H22N2O4/c1-4-7-18-21(31-14-22(29)32-15(2)3)11-10-20-23(18)19-12-13-27-24-16-8-5-6-9-17(16)26(30)28(20)25(19)24/h4-6,8-13,15H,1,7,14H2,2-3H3
• InChIKey: IBVNHQBPSYWFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 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}acetate
• IUPAC Traditional name: isopropyl 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}acetate

Database IDs

• PubChem SID: 164274188
• PubChem CID: 16408251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4423237
• LogD (pH = 7.4): 4.4451504
• Log P: 4.4451866
• Molar Refractivity: 120.7339 cm^3
• Polarizability: 50.252705 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds