1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione

C18H25N5O3+2 — CID 9280560

IUPAC1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C2CCCC2)C(=O)N1C[NH+]1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H23N5O3/c24-16-17(25)23(15-3-1-2-4-15)18(26)22(16)13-20-9-11-21(12-10-20)14-5-7-19-8-6-14/h5-8,15H,1-4,9-13H2/p+2
InChIKeyUIFAEMGLIRLBAQ-UHFFFAOYSA-P
MW359.43 g/mol
LogP-1.10
Rot. Bonds4

About 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione

1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 9280560) has the molecular formula C18H25N5O3+2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID9280560
Molecular FormulaC18H25N5O3+2
Molecular Weight359.43 g/mol
Exact Mass359.19
IUPAC Name1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(C2CCCC2)C(=O)N1C[NH+]1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C18H23N5O3/c24-16-17(25)23(15-3-1-2-4-15)18(26)22(16)13-20-9-11-21(12-10-20)14-5-7-19-8-6-14/h5-8,15H,1-4,9-13H2/p+2
InChIKeyUIFAEMGLIRLBAQ-UHFFFAOYSA-P
XLogP-1.10
TPSA79.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione (CID 9280560) is 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione is O=C1C(=O)N(C2CCCC2)C(=O)N1C[NH+]1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is UIFAEMGLIRLBAQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23N5O3/c24-16-17(25)23(15-3-1-2-4-15)18(26)22(16)13-20-9-11-21(12-10-20)14-5-7-19-8-6-14/h5-8,15H,1-4,9-13H2/p+2.
What are the key properties of 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 359.43 g/mol, XLogP of -1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).