N-[3-(1H-imidazol-1-yl)propyl]-2-{[19-oxo-6-(prop-2-en-1-yl)-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: 218918
• Molecular Formular: C29H25N5O3
• Molecular Mass: 491.5405
• Monoisotopic Mass: 491.19573969
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCCCn1cncc1)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NCCCn2ccnc2)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H25N5O3/c1-2-6-21-24(37-17-25(35)31-12-5-15-33-16-14-30-18-33)10-9-23-26(21)22-11-13-32-27-19-7-3-4-8-20(19)29(36)34(23)28(22)27/h2-4,7-11,13-14,16,18H,1,5-6,12,15,17H2,(H,31,35)
• InChIKey: JEOMVVPHBKNZOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{[19-oxo-6-(prop-2-en-1-yl)-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-6-(prop-2-en-1-yl)-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: 164274828
• PubChem CID: 16408858

CALCULATED PROPERTIES

• Acid pKa: 15.029078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3738217
• LogD (pH = 7.4): 2.840828
• Log P: 2.9095294
• Molar Refractivity: 140.3222 cm^3
• Polarizability: 57.088715 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds