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-(2,5-dimethoxyphenyl)acetamide

• ChemBase ID: 217004
• Molecular Formular: C30H25N3O7
• Molecular Mass: 539.5354
• Monoisotopic Mass: 539.16925016
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(ccc1OC)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)OC
• InChI: InChI=1S/C30H25N3O7/c1-36-16-6-9-23(37-2)21(14-16)32-25(34)15-40-17-5-8-22-20(13-17)18-11-12-31-27-19-7-10-24(38-3)29(39-4)26(19)30(35)33(22)28(18)27/h5-14H,15H2,1-4H3,(H,32,34)
• InChIKey: BDSCBCDNSJJUJQ-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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164272914
• PubChem CID: 16407147

CALCULATED PROPERTIES

• Acid pKa: 11.416562
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.227892
• LogD (pH = 7.4): 3.230877
• Log P: 3.2309556
• Molar Refractivity: 146.6402 cm^3
• Polarizability: 59.472614 Å^3
• Polar Surface Area: 110.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds