1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione

C17H25N4O2+ — CID 7324529

IUPAC1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCCC1
InChIInChI=1S/C17H24N4O2/c22-16(20-9-3-4-10-20)6-7-17(23)21-13-11-19(12-14-21)15-5-1-2-8-18-15/h1-2,5,8H,3-4,6-7,9-14H2/p+1
InChIKeyTWSZANRXYNDWOH-UHFFFAOYSA-O
MW317.41 g/mol
LogP0.55
Rot. Bonds4

About 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione (PubChem CID 7324529) has the molecular formula C17H25N4O2+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
PubChem CID7324529
Molecular FormulaC17H25N4O2+
Molecular Weight317.41 g/mol
Exact Mass317.20
IUPAC Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCCC1
InChIInChI=1S/C17H24N4O2/c22-16(20-9-3-4-10-20)6-7-17(23)21-13-11-19(12-14-21)15-5-1-2-8-18-15/h1-2,5,8H,3-4,6-7,9-14H2/p+1
InChIKeyTWSZANRXYNDWOH-UHFFFAOYSA-O
XLogP0.55
TPSA58.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
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1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
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1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
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4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
CID 7318184
3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 9111348
(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide
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2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
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5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
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1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595538
N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 7028381
(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
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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione (CID 7324529) is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione is O=C(CCC(=O)N1CCN(c2cccc[nH+]2)CC1)N1CCCC1.
What is the InChIKey of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
The InChIKey is TWSZANRXYNDWOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O2/c22-16(20-9-3-4-10-20)6-7-17(23)21-13-11-19(12-14-21)15-5-1-2-8-18-15/h1-2,5,8H,3-4,6-7,9-14H2/p+1.
What are the key properties of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione?
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione has a molecular weight of 317.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 7324529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).