[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone

C17H22N4O3 — CID 129484539

IUPAC[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESCOC[C@@H]1CN(C(=O)c2cccc(-n3ccnn3)c2)CC(C)(C)O1
InChIInChI=1S/C17H22N4O3/c1-17(2)12-20(10-15(24-17)11-23-3)16(22)13-5-4-6-14(9-13)21-8-7-18-19-21/h4-9,15H,10-12H2,1-3H3/t15-/m0/s1
InChIKeyASYQXUITCOAJJJ-HNNXBMFYSA-N
MW330.39 g/mol
LogP1.53
Rot. Bonds4

About [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone

[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone (PubChem CID 129484539) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone
PubChem CID129484539
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone
SMILESCOC[C@@H]1CN(C(=O)c2cccc(-n3ccnn3)c2)CC(C)(C)O1
InChIInChI=1S/C17H22N4O3/c1-17(2)12-20(10-15(24-17)11-23-3)16(22)13-5-4-6-14(9-13)21-8-7-18-19-21/h4-9,15H,10-12H2,1-3H3/t15-/m0/s1
InChIKeyASYQXUITCOAJJJ-HNNXBMFYSA-N
XLogP1.53
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone?
The IUPAC name of [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone (CID 129484539) is [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone?
The canonical SMILES for [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone is COC[C@@H]1CN(C(=O)c2cccc(-n3ccnn3)c2)CC(C)(C)O1.
What is the InChIKey of [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone?
The InChIKey is ASYQXUITCOAJJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2)12-20(10-15(24-17)11-23-3)16(22)13-5-4-6-14(9-13)21-8-7-18-19-21/h4-9,15H,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone?
[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone has a molecular weight of 330.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 129484539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).