[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone

C20H22N6O3 — CID 78324920

IUPAC[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCOc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3cnccc3-n3nccn3)C2)c1
InChIInChI=1S/C20H22N6O3/c1-14-3-4-16(29-19-11-15(28-2)5-8-22-19)13-25(14)20(27)17-12-21-7-6-18(17)26-23-9-10-24-26/h5-12,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyYBWOLNFUDBFEPB-GDBMZVCRSA-N
MW394.44 g/mol
LogP2.14
Rot. Bonds5

About [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone

[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 78324920) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone
PubChem CID78324920
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCOc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3cnccc3-n3nccn3)C2)c1
InChIInChI=1S/C20H22N6O3/c1-14-3-4-16(29-19-11-15(28-2)5-8-22-19)13-25(14)20(27)17-12-21-7-6-18(17)26-23-9-10-24-26/h5-12,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1
InChIKeyYBWOLNFUDBFEPB-GDBMZVCRSA-N
XLogP2.14
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone (CID 78324920) is [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone is COc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3cnccc3-n3nccn3)C2)c1.
What is the InChIKey of [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is YBWOLNFUDBFEPB-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-14-3-4-16(29-19-11-15(28-2)5-8-22-19)13-25(14)20(27)17-12-21-7-6-18(17)26-23-9-10-24-26/h5-12,14,16H,3-4,13H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone?
[(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 394.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(4-methoxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[4-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 78324920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).