N-cyclohexyl-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: 216947
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NC1CCCCC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H25N3O4/c1-33-21-13-12-17-22(25(21)34-2)27(32)30-20-11-7-6-10-16(20)18-14-19(29-23(17)24(18)30)26(31)28-15-8-4-3-5-9-15/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,28,31)
• InChIKey: FTYIOLSLJXTGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-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-cyclohexyl-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: 164272857
• PubChem CID: 16407106

CALCULATED PROPERTIES

• Acid pKa: 15.173813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.051121
• LogD (pH = 7.4): 4.051121
• Log P: 4.051121
• Molar Refractivity: 127.506 cm^3
• Polarizability: 52.487076 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