N-cyclopentyl-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-nonaene-10-carboxamide

• ChemBase ID: 216930
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC1CCCC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H23N3O4/c1-32-20-12-11-16-21(24(20)33-2)26(31)29-19-10-6-5-9-15(19)17-13-18(28-22(16)23(17)29)25(30)27-14-7-3-4-8-14/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,30)
• InChIKey: LBXALYLTIVSJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-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-nonaene-10-carboxamide
• IUPAC Traditional name: N-cyclopentyl-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-nonaene-10-carboxamide

Database IDs

• PubChem SID: 164272840
• PubChem CID: 16407093

CALCULATED PROPERTIES

• Acid pKa: 15.173813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6065526
• LogD (pH = 7.4): 3.6065526
• Log P: 3.6065526
• Molar Refractivity: 122.905 cm^3
• Polarizability: 50.641403 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds