1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

C17H29N5O3 — CID 50954014

IUPAC1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCn1c(CO)nnc1CC1CCN(C(=O)CN2CCC(O)CC2)CC1
InChIInChI=1S/C17H29N5O3/c1-20-15(18-19-16(20)12-23)10-13-2-8-22(9-3-13)17(25)11-21-6-4-14(24)5-7-21/h13-14,23-24H,2-12H2,1H3
InChIKeyDDSPSTOIBQHAHT-UHFFFAOYSA-N
MW351.45 g/mol
LogP-0.45
Rot. Bonds5

About 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone

1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 50954014) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID50954014
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
SMILESCn1c(CO)nnc1CC1CCN(C(=O)CN2CCC(O)CC2)CC1
InChIInChI=1S/C17H29N5O3/c1-20-15(18-19-16(20)12-23)10-13-2-8-22(9-3-13)17(25)11-21-6-4-14(24)5-7-21/h13-14,23-24H,2-12H2,1H3
InChIKeyDDSPSTOIBQHAHT-UHFFFAOYSA-N
XLogP-0.45
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone with MolForge

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Related Compounds

ethyl (2R)-2-[[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]amino]propanoate
CID 95147343
1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-methoxy-2-phenylethanone
CID 70747389
3-amino-1-[4-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 70732028
1-[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]piperidin-4-one
CID 62024607
[4-methyl-5-[[1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol
CID 50953438
[4-methyl-5-[[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]-1,2,4-triazol-3-yl]methanol
CID 50966597
2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95888795
ethane;2-(4-ethylpiperidin-1-yl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 156799298
1-(4-acetylpiperazin-1-yl)-2-(4-benzylpiperidin-1-yl)ethanone
CID 46157809
1-[3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxyethanone
CID 70765944
1-[2-(4-ethylpiperidin-1-yl)acetyl]piperidin-4-one
CID 61421544
[5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 103167576

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone (CID 50954014) is 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is Cn1c(CO)nnc1CC1CCN(C(=O)CN2CCC(O)CC2)CC1.
What is the InChIKey of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is DDSPSTOIBQHAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-20-15(18-19-16(20)12-23)10-13-2-8-22(9-3-13)17(25)11-21-6-4-14(24)5-7-21/h13-14,23-24H,2-12H2,1H3.
What are the key properties of 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone?
1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 351.45 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-2-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 50954014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).