1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C17H22N4O3 — CID 70729423

IUPAC1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2nc(-c3cccnc3)no2)CC[C@]1(C)O
InChIInChI=1S/C17H22N4O3/c1-12-11-21(9-7-17(12,2)23)15(22)6-5-14-19-16(20-24-14)13-4-3-8-18-10-13/h3-4,8,10,12,23H,5-7,9,11H2,1-2H3/t12-,17+/m1/s1
InChIKeyUVLYMPQOZAOBON-PXAZEXFGSA-N
MW330.39 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 70729423) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID70729423
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2nc(-c3cccnc3)no2)CC[C@]1(C)O
InChIInChI=1S/C17H22N4O3/c1-12-11-21(9-7-17(12,2)23)15(22)6-5-14-19-16(20-24-14)13-4-3-8-18-10-13/h3-4,8,10,12,23H,5-7,9,11H2,1-2H3/t12-,17+/m1/s1
InChIKeyUVLYMPQOZAOBON-PXAZEXFGSA-N
XLogP1.68
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 55622804
N-propan-2-yl-2-[4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]acetamide
CID 55622853
1-[3-(diethylamino)pyrrolidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 118781507
1-(4-methyl-2-phenylpiperazin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55622779
1-(4-phenylmethoxypiperidin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623292
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 3159643
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 47027058
(5R)-7-methyl-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97130751
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46471821
(9aR)-2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125170224
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55622728

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 70729423) is 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is C[C@@H]1CN(C(=O)CCc2nc(-c3cccnc3)no2)CC[C@]1(C)O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is UVLYMPQOZAOBON-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12-11-21(9-7-17(12,2)23)15(22)6-5-14-19-16(20-24-14)13-4-3-8-18-10-13/h3-4,8,10,12,23H,5-7,9,11H2,1-2H3/t12-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 330.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 70729423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).