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

C17H28N4O3 — CID 72921999

IUPAC1-[(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
SMILESCc1nc(CCC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n[nH]1
InChIInChI=1S/C17H28N4O3/c1-12-11-21(16(22)4-3-15-18-13(2)19-20-15)8-7-17(12,23)14-5-9-24-10-6-14/h12,14,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
InChIKeyIVVQTZKTBMTHKQ-PXAZEXFGSA-N
MW336.44 g/mol
LogP1.07
Rot. Bonds4

About 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

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 (PubChem CID 72921999) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID72921999
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[(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
SMILESCc1nc(CCC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n[nH]1
InChIInChI=1S/C17H28N4O3/c1-12-11-21(16(22)4-3-15-18-13(2)19-20-15)8-7-17(12,23)14-5-9-24-10-6-14/h12,14,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1
InChIKeyIVVQTZKTBMTHKQ-PXAZEXFGSA-N
XLogP1.07
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72929155
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 72912565
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 156603833
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72918461
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 156603880
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 78081907
(3R)-3-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 97119238
1-[(3S,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 133136030
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methanone
CID 72883504
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methanone
CID 156607362
2-(4-fluoro-3-methylphenyl)-1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
CID 156605299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CCC(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is IVVQTZKTBMTHKQ-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-12-11-21(16(22)4-3-15-18-13(2)19-20-15)8-7-17(12,23)14-5-9-24-10-6-14/h12,14,23H,3-11H2,1-2H3,(H,18,19,20)/t12-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 336.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72921999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).