1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one

C14H21N3O — CID 124574556

IUPAC1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESC[C@H]1CN(C(=O)CCc2ccncc2)C[C@H](C)N1
InChIInChI=1S/C14H21N3O/c1-11-9-17(10-12(2)16-11)14(18)4-3-13-5-7-15-8-6-13/h5-8,11-12,16H,3-4,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyANKXBIRNLBMBKD-RYUDHWBXSA-N
MW247.34 g/mol
LogP1.22
Rot. Bonds3

About 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 124574556) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID124574556
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESC[C@H]1CN(C(=O)CCc2ccncc2)C[C@H](C)N1
InChIInChI=1S/C14H21N3O/c1-11-9-17(10-12(2)16-11)14(18)4-3-13-5-7-15-8-6-13/h5-8,11-12,16H,3-4,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyANKXBIRNLBMBKD-RYUDHWBXSA-N
XLogP1.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-(3-amino-4-methylpyrrolidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 103575681
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289
1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 126836527
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70713701
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 114779032
1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
CID 167758609

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 124574556) is 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one is C[C@H]1CN(C(=O)CCc2ccncc2)C[C@H](C)N1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is ANKXBIRNLBMBKD-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11-9-17(10-12(2)16-11)14(18)4-3-13-5-7-15-8-6-13/h5-8,11-12,16H,3-4,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 124574556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).