16,17-dimethoxy-19-oxo-N-(2-phenylethyl)-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: 216987
• Molecular Formular: C29H23N3O4
• Molecular Mass: 477.51062
• Monoisotopic Mass: 477.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCc1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C29H23N3O4/c1-35-23-13-12-19-24(27(23)36-2)29(34)32-22-11-7-6-10-18(22)20-16-21(31-25(19)26(20)32)28(33)30-15-14-17-8-4-3-5-9-17/h3-13,16H,14-15H2,1-2H3,(H,30,33)
• InChIKey: STZIBUBGDNLKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-19-oxo-N-(2-phenylethyl)-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-19-oxo-N-(2-phenylethyl)-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: 164272897
• PubChem CID: 16407134

CALCULATED PROPERTIES

• Acid pKa: 15.078452
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.264985
• LogD (pH = 7.4): 4.264985
• Log P: 4.264985
• Molar Refractivity: 135.8594 cm^3
• Polarizability: 55.470325 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds