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-(2,4-dimethoxyphenyl)propanamide

• ChemBase ID: 217041
• Molecular Formular: C31H27N3O7
• Molecular Mass: 553.56198
• Monoisotopic Mass: 553.18490022
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)Nc1c(cc(cc1)OC)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C31H27N3O7/c1-16(30(35)33-22-9-6-17(37-2)15-25(22)39-4)41-18-7-10-23-21(14-18)19-12-13-32-27-20-8-11-24(38-3)29(40-5)26(20)31(36)34(23)28(19)27/h6-16H,1-5H3,(H,33,35)
• InChIKey: DIGPJOZZTVGSGD-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-(2,4-dimethoxyphenyl)propanamide
• 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-(2,4-dimethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164272951
• PubChem CID: 16407179

CALCULATED PROPERTIES

• Acid pKa: 11.823507
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.796679
• LogD (pH = 7.4): 3.7996657
• Log P: 3.7997198
• Molar Refractivity: 151.1341 cm^3
• Polarizability: 61.316216 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