2-({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}oxy)-N-(2-methylpropyl)acetamide

• ChemBase ID: 217482
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCC(C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCC(C)C
• InChI: InChI=1S/C26H25N3O5/c1-14(2)12-28-21(30)13-34-15-5-7-19-18(11-15)16-9-10-27-23-17-6-8-20(32-3)25(33-4)22(17)26(31)29(19)24(16)23/h5-11,14H,12-13H2,1-4H3,(H,28,30)
• InChIKey: FHKAUNYNZJRFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({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}oxy)-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-({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}oxy)-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164273392
• PubChem CID: 16407505

CALCULATED PROPERTIES

• Acid pKa: 15.083808
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7699695
• LogD (pH = 7.4): 2.772994
• Log P: 2.773033
• Molar Refractivity: 125.8996 cm^3
• Polarizability: 52.238228 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds