N-[2-(morpholin-4-yl)ethyl]-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)acetamide

• ChemBase ID: 217275
• Molecular Formular: C26H24N4O4
• Molecular Mass: 456.49316
• Monoisotopic Mass: 456.17975527
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCN1CCOCC1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCN1CCOCC1
• InChI: InChI=1S/C26H24N4O4/c31-23(27-9-10-29-11-13-33-14-12-29)16-34-17-5-6-22-21(15-17)19-7-8-28-24-18-3-1-2-4-20(18)26(32)30(22)25(19)24/h1-8,15H,9-14,16H2,(H,27,31)
• InChIKey: OBHSXQUKZAJDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-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)acetamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-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)acetamide

Database IDs

• PubChem SID: 164273185
• PubChem CID: 16407360

CALCULATED PROPERTIES

• Acid pKa: 15.011819
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96530074
• LogD (pH = 7.4): 1.6241598
• Log P: 1.6442163
• Molar Refractivity: 126.3226 cm^3
• Polarizability: 52.387688 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds