methyl 4-{14-cycloheptyl-5-hydroxy-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoate

• ChemBase ID: 226686
• Molecular Formular: C27H25N3O5
• Molecular Mass: 471.5045
• Monoisotopic Mass: 471.17942092
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2ccc(C(=O)OC)cc2)oc2c1ccc(c2)O
• Canonical SMILES: COC(=O)c1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3)O
• InChI: InChI=1S/C27H25N3O5/c1-34-27(33)16-10-8-15(9-11-16)21-22-25(30(29-26(22)32)17-6-4-2-3-5-7-17)28-23-19-13-12-18(31)14-20(19)35-24(21)23/h8-14,17,31H,2-7H2,1H3,(H,29,32)
• InChIKey: XVPIQIMKXHCUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{14-cycloheptyl-5-hydroxy-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoate
• IUPAC Traditional name: methyl 4-{14-cycloheptyl-5-hydroxy-12-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-10-yl}benzoate

Database IDs

• PubChem SID: 164282596
• PubChem CID: 71753842

CALCULATED PROPERTIES

• Acid pKa: 9.009408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.5309815
• LogD (pH = 7.4): 5.5208955
• Log P: 5.5313725
• Molar Refractivity: 140.2753 cm^3
• Polarizability: 52.720795 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds