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-methoxyphenyl)methyl]acetamide

• ChemBase ID: 217123
• Molecular Formular: C30H25N3O6
• Molecular Mass: 523.536
• Monoisotopic Mass: 523.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1cc(OC)ccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cccc(c1)CNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C30H25N3O6/c1-36-18-6-4-5-17(13-18)15-32-25(34)16-39-19-7-9-23-22(14-19)20-11-12-31-27-21-8-10-24(37-2)29(38-3)26(21)30(35)33(23)28(20)27/h4-14H,15-16H2,1-3H3,(H,32,34)
• InChIKey: UMCQZJJZRSKVBM-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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164273033
• PubChem CID: 16407245

CALCULATED PROPERTIES

• Acid pKa: 14.021696
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0924683
• LogD (pH = 7.4): 3.0954926
• Log P: 3.0955315
• Molar Refractivity: 143.2312 cm^3
• Polarizability: 58.81949 Å^3
• Polar Surface Area: 100.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds