1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C17H28N4O3 — CID 78081907

IUPAC1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCn2cncn2)CCC1(O)C1CCOCC1
InChIInChI=1S/C17H28N4O3/c1-14-11-20(16(22)3-2-7-21-13-18-12-19-21)8-6-17(14,23)15-4-9-24-10-5-15/h12-15,23H,2-11H2,1H3
InChIKeyDPGDQWUJEBDIDY-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.08
Rot. Bonds5

About 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 78081907) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID78081907
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCn2cncn2)CCC1(O)C1CCOCC1
InChIInChI=1S/C17H28N4O3/c1-14-11-20(16(22)3-2-7-21-13-18-12-19-21)8-6-17(14,23)15-4-9-24-10-5-15/h12-15,23H,2-11H2,1H3
InChIKeyDPGDQWUJEBDIDY-UHFFFAOYSA-N
XLogP1.08
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72918461
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72864225
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 156603833
1-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 94528437
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 156603880
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one;formic acid
CID 166599470
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 72912565
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72921999
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858
1-(3-methylpiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42938651
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 135112142
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94178820

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 78081907) is 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CC1CN(C(=O)CCCn2cncn2)CCC1(O)C1CCOCC1.
What is the InChIKey of 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is DPGDQWUJEBDIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-14-11-20(16(22)3-2-7-21-13-18-12-19-21)8-6-17(14,23)15-4-9-24-10-5-15/h12-15,23H,2-11H2,1H3.
What are the key properties of 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 336.44 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 78081907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).