[(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C22H26N6O2 — CID 118736957

IUPAC[(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H26N6O2/c1-16-8-9-18(30-21-14-17(26(2)3)10-11-23-21)15-27(16)22(29)19-6-4-5-7-20(19)28-24-12-13-25-28/h4-7,10-14,16,18H,8-9,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyIFFOVKWHONLMNH-SJLPKXTDSA-N
MW406.49 g/mol
LogP2.80
Rot. Bonds5

About [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118736957) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID118736957
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name[(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C22H26N6O2/c1-16-8-9-18(30-21-14-17(26(2)3)10-11-23-21)15-27(16)22(29)19-6-4-5-7-20(19)28-24-12-13-25-28/h4-7,10-14,16,18H,8-9,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyIFFOVKWHONLMNH-SJLPKXTDSA-N
XLogP2.80
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118736957) is [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2cc(N(C)C)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is IFFOVKWHONLMNH-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-8-9-18(30-21-14-17(26(2)3)10-11-23-21)15-27(16)22(29)19-6-4-5-7-20(19)28-24-12-13-25-28/h4-7,10-14,16,18H,8-9,15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 406.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[4-(dimethylamino)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118736957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).