[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

C17H26N3O+ — CID 6944868

IUPAC[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CCC[C@H]([NH+]2CCN(C(=O)c3ccncc3)CC2)C1
InChIInChI=1S/C17H25N3O/c1-14-3-2-4-16(13-14)19-9-11-20(12-10-19)17(21)15-5-7-18-8-6-15/h5-8,14,16H,2-4,9-13H2,1H3/p+1/t14-,16+/m1/s1
InChIKeyAHVHNCRHWAMYOB-ZBFHGGJFSA-O
MW288.41 g/mol
LogP1.00
Rot. Bonds2

About [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (PubChem CID 6944868) has the molecular formula C17H26N3O+ and a molecular weight of 288.41 g/mol. Its IUPAC name is [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
PubChem CID6944868
Molecular FormulaC17H26N3O+
Molecular Weight288.41 g/mol
Exact Mass288.21
IUPAC Name[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CCC[C@H]([NH+]2CCN(C(=O)c3ccncc3)CC2)C1
InChIInChI=1S/C17H25N3O/c1-14-3-2-4-16(13-14)19-9-11-20(12-10-19)17(21)15-5-7-18-8-6-15/h5-8,14,16H,2-4,9-13H2,1H3/p+1/t14-,16+/m1/s1
InChIKeyAHVHNCRHWAMYOB-ZBFHGGJFSA-O
XLogP1.00
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944865
(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939933
(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939968
(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6937136
(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939919
[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 11861970
[4-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 97333243
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (CID 6944868) is [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is C[C@@H]1CCC[C@H]([NH+]2CCN(C(=O)c3ccncc3)CC2)C1.
What is the InChIKey of [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The InChIKey is AHVHNCRHWAMYOB-ZBFHGGJFSA-O. The full InChI is InChI=1S/C17H25N3O/c1-14-3-2-4-16(13-14)19-9-11-20(12-10-19)17(21)15-5-7-18-8-6-15/h5-8,14,16H,2-4,9-13H2,1H3/p+1/t14-,16+/m1/s1.
What are the key properties of [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone has a molecular weight of 288.41 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 6944868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).