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

C18H25N5O3 — CID 162729825

IUPAC2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C18H25N5O3/c1-3-13-15(23-8-4-5-12(10-23)9-17(25)26)7-6-14(19-13)18-16(11-24)22(2)21-20-18/h6-7,12,24H,3-5,8-11H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyIUAIDQPHRLPWEQ-GFCCVEGCSA-N
MW359.43 g/mol
LogP1.62
Rot. Bonds6

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

2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162729825) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162729825
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCc1nc(-c2nnn(C)c2CO)ccc1N1CCC[C@H](CC(=O)O)C1
InChIInChI=1S/C18H25N5O3/c1-3-13-15(23-8-4-5-12(10-23)9-17(25)26)7-6-14(19-13)18-16(11-24)22(2)21-20-18/h6-7,12,24H,3-5,8-11H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyIUAIDQPHRLPWEQ-GFCCVEGCSA-N
XLogP1.62
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729709
ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 162729754
2-[(3R)-1-[2-ethyl-6-[1-methyl-5-[(4-oxo-1-propyl-3-pyridinyl)oxymethyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
CID 162729799
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729939
methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730003
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730017
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-[(3-oxo-4-propylpyrazin-2-yl)oxymethyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730024
Ethyl 2-[1-[4-fluoro-2-methyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 162730087
Methyl 1-[[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]methyl]-5,5-difluoropiperidine-3-carboxylate
CID 163500384
methyl 2-[(3S)-5,5-difluoro-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]piperidin-3-yl]acetate
CID 163735873
methyl 2-[(3S)-5,5-difluoro-1-[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 163746321
2-[(3S)-1-[6-[5-[[2-(cyclopropylmethyl)tetrazol-5-yl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 164029558

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid (CID 162729825) is 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is CCc1nc(-c2nnn(C)c2CO)ccc1N1CCC[C@H](CC(=O)O)C1.
What is the InChIKey of 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is IUAIDQPHRLPWEQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-3-13-15(23-8-4-5-12(10-23)9-17(25)26)7-6-14(19-13)18-16(11-24)22(2)21-20-18/h6-7,12,24H,3-5,8-11H2,1-2H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 359.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162729825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).