16,17-dimethoxy-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 acetate

• ChemBase ID: 216951
• Molecular Formular: C22H16N2O5
• Molecular Mass: 388.37284
• Monoisotopic Mass: 388.10592162
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(=O)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nccc3c2c1ccc(c2)OC(=O)C
• InChI: InChI=1S/C22H16N2O5/c1-11(25)29-12-4-6-16-15(10-12)13-8-9-23-19-14-5-7-17(27-2)21(28-3)18(14)22(26)24(16)20(13)19/h4-10H,1-3H3
• InChIKey: FQPSZMQVMNFOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-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 acetate
• IUPAC Traditional name: 16,17-dimethoxy-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 acetate

Database IDs

• PubChem SID: 164272861
• PubChem CID: 8016453

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3964627
• LogD (pH = 7.4): 2.3989139
• Log P: 2.398945
• Molar Refractivity: 104.0211 cm^3
• Polarizability: 43.730858 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds