16,17-dimethoxy-N-(3-methoxyphenyl)-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-nonaene-10-carboxamide

• ChemBase ID: 216806
• Molecular Formular: C28H21N3O5
• Molecular Mass: 479.48344
• Monoisotopic Mass: 479.14812079
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)Nc1cc(OC)ccc1)ccc(c3OC)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nc2c3ccc(c(c3c(=O)n3c2c(c1)c1ccccc31)OC)OC
• InChI: InChI=1S/C28H21N3O5/c1-34-16-8-6-7-15(13-16)29-27(32)20-14-19-17-9-4-5-10-21(17)31-25(19)24(30-20)18-11-12-22(35-2)26(36-3)23(18)28(31)33/h4-14H,1-3H3,(H,29,32)
• InChIKey: HZSAIAWBEDXOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-N-(3-methoxyphenyl)-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-nonaene-10-carboxamide
• IUPAC Traditional name: 16,17-dimethoxy-N-(3-methoxyphenyl)-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164272716
• PubChem CID: 16407004

CALCULATED PROPERTIES

• Acid pKa: 10.778486
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.111746
• LogD (pH = 7.4): 4.1115756
• Log P: 4.111748
• Molar Refractivity: 134.5134 cm^3
• Polarizability: 54.457787 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds