2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid

C17H23N5O3 — CID 162729915

IUPAC2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2CO)ccc1N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C17H23N5O3/c1-11-14(22-7-3-4-12(9-22)8-16(24)25)6-5-13(18-11)17-15(10-23)21(2)20-19-17/h5-6,12,23H,3-4,7-10H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyPNARVZNOWLWKNE-GFCCVEGCSA-N
MW345.40 g/mol
LogP1.37
Rot. Bonds5

About 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162729915) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162729915
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1nc(-c2nnn(C)c2CO)ccc1N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C17H23N5O3/c1-11-14(22-7-3-4-12(9-22)8-16(24)25)6-5-13(18-11)17-15(10-23)21(2)20-19-17/h5-6,12,23H,3-4,7-10H2,1-2H3,(H,24,25)/t12-/m1/s1
InChIKeyPNARVZNOWLWKNE-GFCCVEGCSA-N
XLogP1.37
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162729915) is 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid is Cc1nc(-c2nnn(C)c2CO)ccc1N1CCC[C@H](CC(=O)O)C1.
What is the InChIKey of 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is PNARVZNOWLWKNE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11-14(22-7-3-4-12(9-22)8-16(24)25)6-5-13(18-11)17-15(10-23)21(2)20-19-17/h5-6,12,23H,3-4,7-10H2,1-2H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162729915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).