1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione

C21H33N4O2+ — CID 7332864

IUPAC1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C21H32N4O2/c1-17-14-18(2)16-25(15-17)21(27)8-5-7-20(26)24-12-10-23(11-13-24)19-6-3-4-9-22-19/h3-4,6,9,17-18H,5,7-8,10-16H2,1-2H3/p+1/t17-,18-/m1/s1
InChIKeyJLCANQGLAATBTK-QZTJIDSGSA-O
MW373.52 g/mol
LogP1.82
Rot. Bonds5

About 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione

1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione (PubChem CID 7332864) has the molecular formula C21H33N4O2+ and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
PubChem CID7332864
Molecular FormulaC21H33N4O2+
Molecular Weight373.52 g/mol
Exact Mass373.26
IUPAC Name1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C21H32N4O2/c1-17-14-18(2)16-25(15-17)21(27)8-5-7-20(26)24-12-10-23(11-13-24)19-6-3-4-9-22-19/h3-4,6,9,17-18H,5,7-8,10-16H2,1-2H3/p+1/t17-,18-/m1/s1
InChIKeyJLCANQGLAATBTK-QZTJIDSGSA-O
XLogP1.82
TPSA58.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7341459
5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341699
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
CID 8851941
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 9111348
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
(3R)-3-methyl-5-oxo-N-phenyl-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7343301
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8683566
[(1S)-1-naphthalen-1-ylethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8695435

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione (CID 7332864) is 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione is C[C@@H]1C[C@@H](C)CN(C(=O)CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1.
What is the InChIKey of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
The InChIKey is JLCANQGLAATBTK-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H32N4O2/c1-17-14-18(2)16-25(15-17)21(27)8-5-7-20(26)24-12-10-23(11-13-24)19-6-3-4-9-22-19/h3-4,6,9,17-18H,5,7-8,10-16H2,1-2H3/p+1/t17-,18-/m1/s1.
What are the key properties of 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione?
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione has a molecular weight of 373.52 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 7332864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).