PK9

tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate

Created:2014-11-19
Last modified:  2015-09-23

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count50
Aromatic Bond Count6
2D diagram of PK9

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Chemical Component Summary

Nametert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate
Systematic Name (OpenEye OEToolkits)tert-butyl N-[6-oxidanylidene-6-(pyridin-3-ylmethylamino)hexyl]carbamate
FormulaC17 H27 N3 O3
Molecular Weight321.415
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)NCCCCCC(=O)NCc1cccnc1
SMILESCACTVS3.385CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
SMILESOpenEye OEToolkits1.7.6CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
InChIInChI1.03 InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyInChI1.03 LDXDSDSWWMTDPA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 91885508
ChEMBL CHEMBL3814075