KB2

(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one

Created:2009-09-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count2
Bond Count65
Aromatic Bond Count16
2D diagram of KB2

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Chemical Component Summary

Name(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
Systematic Name (OpenEye OEToolkits)(3S)-3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]-1,2,3-triazol-1-yl]heptan-2-one
FormulaC24 H33 N5 O
Molecular Weight407.552
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C
SMILESCACTVS3.352CCCC[CH](n1cc(nn1)[C](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
SMILESOpenEye OEToolkits1.7.0CCCCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3
Canonical SMILESCACTVS3.352 CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
Canonical SMILESOpenEye OEToolkits1.7.0 CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NCc2ccc3c(c2)cccn3
InChIInChI1.03 InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1
InChIKeyInChI1.03 XHOTUPQHXLRCJV-UPVQGACJSA-N

Related Resource References

Resource NameReference
PubChem 49867189