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-[4-(2-hydroxyethyl)phenyl]acetamide

• ChemBase ID: 216958
• Molecular Formular: C30H25N3O6
• Molecular Mass: 523.536
• Monoisotopic Mass: 523.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1ccc(cc1)CCO)ccn4)ccc(c3OC)OC
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C30H25N3O6/c1-37-24-10-8-21-26(29(24)38-2)30(36)33-23-9-7-19(15-22(23)20-11-13-31-27(21)28(20)33)39-16-25(35)32-18-5-3-17(4-6-18)12-14-34/h3-11,13,15,34H,12,14,16H2,1-2H3,(H,32,35)
• InChIKey: FORMWGOFVXFDRU-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-[4-(2-hydroxyethyl)phenyl]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-[4-(2-hydroxyethyl)phenyl]acetamide

Database IDs

• PubChem SID: 164272868
• PubChem CID: 16407114

CALCULATED PROPERTIES

• Acid pKa: 12.63722
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.0645463
• LogD (pH = 7.4): 3.0675683
• Log P: 3.0676095
• Molar Refractivity: 145.2847 cm^3
• Polarizability: 58.671913 Å^3
• Polar Surface Area: 111.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds