N-[3-(1H-imidazol-1-yl)propyl]-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: 216795
• Molecular Formular: C26H21N5O3
• Molecular Mass: 451.47664
• Monoisotopic Mass: 451.16443956
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCn1cncc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCCn1ccnc1
• InChI: InChI=1S/C26H21N5O3/c32-23(28-9-3-12-30-13-11-27-16-30)15-34-17-6-7-22-21(14-17)19-8-10-29-24-18-4-1-2-5-20(18)26(33)31(22)25(19)24/h1-2,4-8,10-11,13-14,16H,3,9,12,15H2,(H,28,32)
• InChIKey: NKIBVJSMRVZBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164272705
• PubChem CID: 16406996

CALCULATED PROPERTIES

• Acid pKa: 14.936902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2752672
• LogD (pH = 7.4): 1.7422574
• Log P: 1.8109589
• Molar Refractivity: 126.0349 cm^3
• Polarizability: 51.788025 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds