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-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 216926
• Molecular Formular: C31H27N3O5
• Molecular Mass: 521.56318
• Monoisotopic Mass: 521.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1ccc(cc1)C(C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C31H27N3O5/c1-17(2)18-5-7-19(8-6-18)33-26(35)16-39-20-9-11-24-23(15-20)21-13-14-32-28-22-10-12-25(37-3)30(38-4)27(22)31(36)34(24)29(21)28/h5-15,17H,16H2,1-4H3,(H,33,35)
• InChIKey: SOXFJTXUPDXKHA-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-(propan-2-yl)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-isopropylphenyl)acetamide

Database IDs

• PubChem SID: 164272836
• PubChem CID: 16407090

CALCULATED PROPERTIES

• Acid pKa: 12.653882
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.788244
• LogD (pH = 7.4): 4.791266
• Log P: 4.7913074
• Molar Refractivity: 147.9046 cm^3
• Polarizability: 59.92321 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds