9BM

4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid

Created: 2013-06-29
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count22
2D diagram of 9BM
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Chemical Component Summary

Name4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid
FormulaC25 H26 N4 O4
Molecular Weight446.498
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c3cnc1cc(c(nc1c3Nc2ccccc2C(C)(C)C)OC)c4c(onc4C)C
SMILESCACTVS3.385COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O
SMILESOpenEye OEToolkits1.9.2Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC
Canonical SMILESCACTVS3.385 COc1nc2c(Nc3ccccc3C(C)(C)C)c(cnc2cc1c4c(C)onc4C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC
InChIInChI1.03 InChI=1S/C25H26N4O4/c1-13-20(14(2)33-29-13)15-11-19-22(28-23(15)32-6)21(16(12-26-19)24(30)31)27-18-10-8-7-9-17(18)25(3,4)5/h7-12H,1-6H3,(H,26,27)(H,30,31)
InChIKeyInChI1.03 QUTQSJXZMOFFDU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71695582