methyl 2-({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: 217522
• Molecular Formular: C21H14N2O4
• Molecular Mass: 358.34686
• Monoisotopic Mass: 358.09535694
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OC)ccn4)cccc3
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C21H14N2O4/c1-26-18(24)11-27-12-6-7-17-16(10-12)14-8-9-22-19-13-4-2-3-5-15(13)21(25)23(17)20(14)19/h2-10H,11H2,1H3
• InChIKey: MKZZXXRSRUPQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({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-({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: 164273432
• PubChem CID: 8016806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5703864
• LogD (pH = 7.4): 2.573197
• Log P: 2.573233
• Molar Refractivity: 97.2792 cm^3
• Polarizability: 41.25636 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds