16,17-dimethoxy-19-oxo-N-(thiophen-2-ylmethyl)-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: 216962
• Molecular Formular: C26H19N3O4S
• Molecular Mass: 469.51176
• Monoisotopic Mass: 469.1096271
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1sccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCc1cccs1
• InChI: InChI=1S/C26H19N3O4S/c1-32-20-10-9-16-21(24(20)33-2)26(31)29-19-8-4-3-7-15(19)17-12-18(28-22(16)23(17)29)25(30)27-13-14-6-5-11-34-14/h3-12H,13H2,1-2H3,(H,27,30)
• InChIKey: IZOPRIIMBSKCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-19-oxo-N-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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: 164272872
• PubChem CID: 16407116

CALCULATED PROPERTIES

• Acid pKa: 14.903245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8892052
• LogD (pH = 7.4): 3.8892052
• Log P: 3.8892052
• Molar Refractivity: 127.9943 cm^3
• Polarizability: 52.225956 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds