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-[3-(1H-imidazol-1-yl)propyl]acetamide

• ChemBase ID: 217493
• Molecular Formular: C28H25N5O5
• Molecular Mass: 511.5286
• Monoisotopic Mass: 511.18556893
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCn1cncc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCCn1cncc1
• InChI: InChI=1S/C28H25N5O5/c1-36-22-7-5-19-24(27(22)37-2)28(35)33-21-6-4-17(14-20(21)18-8-10-31-25(19)26(18)33)38-15-23(34)30-9-3-12-32-13-11-29-16-32/h4-8,10-11,13-14,16H,3,9,12,15H2,1-2H3,(H,30,34)
• InChIKey: PNGKPYWCGMIZKR-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-[3-(1H-imidazol-1-yl)propyl]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-[3-(imidazol-1-yl)propyl]acetamide

Database IDs

• PubChem SID: 164273403
• PubChem CID: 16407511

CALCULATED PROPERTIES

• Acid pKa: 14.91065
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9597168
• LogD (pH = 7.4): 1.4269122
• Log P: 1.4956163
• Molar Refractivity: 138.9613 cm^3
• Polarizability: 56.790287 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds