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)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase ID: 217112
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CC(NC(C1)(C)C)(C)C)ccn4)cccc3
• Canonical SMILES: O=C(NC1CC(C)(C)NC(C1)(C)C)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H30N4O3/c1-28(2)14-17(15-29(3,4)32-28)31-24(34)16-36-18-9-10-23-22(13-18)20-11-12-30-25-19-7-5-6-8-21(19)27(35)33(23)26(20)25/h5-13,17,32H,14-16H2,1-4H3,(H,31,34)
• InChIKey: SXSXSPKCYTVLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC Traditional name: 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)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

Database IDs

• PubChem SID: 164273022
• PubChem CID: 16407237

CALCULATED PROPERTIES

• Acid pKa: 15.1263895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3530376
• LogD (pH = 7.4): 0.086196475
• Log P: 2.8821337
• Molar Refractivity: 137.4994 cm^3
• Polarizability: 57.268562 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds