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-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 217098
• Molecular Formular: C28H22N4O5
• Molecular Mass: 494.49808
• Monoisotopic Mass: 494.15901982
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ccncc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCc1ccncc1
• InChI: InChI=1S/C28H22N4O5/c1-35-22-6-4-19-24(27(22)36-2)28(34)32-21-5-3-17(13-20(21)18-9-12-30-25(19)26(18)32)37-15-23(33)31-14-16-7-10-29-11-8-16/h3-13H,14-15H2,1-2H3,(H,31,33)
• InChIKey: MVTAAKBDZWHJQG-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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164273008
• PubChem CID: 16407225

CALCULATED PROPERTIES

• Acid pKa: 13.886501
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9227802
• LogD (pH = 7.4): 2.0338705
• Log P: 2.0355303
• Molar Refractivity: 134.6111 cm^3
• Polarizability: 55.401756 Å^3
• Polar Surface Area: 104.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds