14-cyclooctyl-5-hydroxy-10-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 226792
• Molecular Formular: C30H28N4O5
• Molecular Mass: 524.56712
• Monoisotopic Mass: 524.20597002
• SMILES: c12c(n([nH]c2=O)C2CCCCCCC2)nc2c(c1c1c(=O)[nH]c3c(c1)cc(cc3)OC)oc1c2ccc(c1)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3)O
• InChI: InChI=1S/C30H28N4O5/c1-38-19-10-12-22-16(13-19)14-21(29(36)31-22)24-25-28(32-26-20-11-9-18(35)15-23(20)39-27(24)26)34(33-30(25)37)17-7-5-3-2-4-6-8-17/h9-15,17,35H,2-8H2,1H3,(H,31,36)(H,33,37)
• InChIKey: PXOXTUCJJFSXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-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-12-one
• IUPAC Traditional name: 14-cyclooctyl-5-hydroxy-10-(6-methoxy-2-oxo-1H-quinolin-3-yl)-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-12-one

Database IDs

• PubChem SID: 164282702
• PubChem CID: 71753944

CALCULATED PROPERTIES

• Acid pKa: 9.008769
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.45939
• LogD (pH = 7.4): 5.449063
• Log P: 5.459552
• Molar Refractivity: 157.8513 cm^3
• Polarizability: 57.182884 Å^3
• Polar Surface Area: 116.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds