2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid

C21H21N5O4 — CID 76900606

IUPAC2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid
SMILESC[C@@H]1CC[C@@H](Oc2cc(C(=O)O)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H21N5O4/c1-14-6-7-16(30-19-12-15(21(28)29)8-9-22-19)13-25(14)20(27)17-4-2-3-5-18(17)26-23-10-11-24-26/h2-5,8-12,14,16H,6-7,13H2,1H3,(H,28,29)/t14-,16-/m1/s1
InChIKeyJUXWYSHDBWLREO-GDBMZVCRSA-N
MW407.43 g/mol
LogP2.43
Rot. Bonds5

About 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid

2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid (PubChem CID 76900606) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid
PubChem CID76900606
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid
SMILESC[C@@H]1CC[C@@H](Oc2cc(C(=O)O)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H21N5O4/c1-14-6-7-16(30-19-12-15(21(28)29)8-9-22-19)13-25(14)20(27)17-4-2-3-5-18(17)26-23-10-11-24-26/h2-5,8-12,14,16H,6-7,13H2,1H3,(H,28,29)/t14-,16-/m1/s1
InChIKeyJUXWYSHDBWLREO-GDBMZVCRSA-N
XLogP2.43
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid?
The IUPAC name of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid (CID 76900606) is 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid is C[C@@H]1CC[C@@H](Oc2cc(C(=O)O)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid?
The InChIKey is JUXWYSHDBWLREO-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-14-6-7-16(30-19-12-15(21(28)29)8-9-22-19)13-25(14)20(27)17-4-2-3-5-18(17)26-23-10-11-24-26/h2-5,8-12,14,16H,6-7,13H2,1H3,(H,28,29)/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid?
2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid has a molecular weight of 407.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylic acid is sourced from PubChem (CID 76900606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).