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-(morpholin-4-yl)ethyl]acetamide

• ChemBase ID: 216801
• Molecular Formular: C28H28N4O6
• Molecular Mass: 516.54512
• Monoisotopic Mass: 516.20088464
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCN1CCOCC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C28H28N4O6/c1-35-22-6-4-19-24(27(22)36-2)28(34)32-21-5-3-17(15-20(21)18-7-8-30-25(19)26(18)32)38-16-23(33)29-9-10-31-11-13-37-14-12-31/h3-8,15H,9-14,16H2,1-2H3,(H,29,33)
• InChIKey: BLBFTFVDFZRYJO-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-(morpholin-4-yl)ethyl]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-(morpholin-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164272711
• PubChem CID: 16407000

CALCULATED PROPERTIES

• Acid pKa: 14.985536
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.6497503
• LogD (pH = 7.4): 1.3088146
• Log P: 1.3288738
• Molar Refractivity: 139.249 cm^3
• Polarizability: 57.3944 Å^3
• Polar Surface Area: 104.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds