7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione

C15H23N6O3+ — CID 4743581

IUPAC7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
SMILESCCN1CCN(C(=O)C[n+]2c[nH]c3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O3/c1-4-19-5-7-20(8-6-19)11(22)9-21-10-16-13-12(21)14(23)18(3)15(24)17(13)2/h10H,4-9H2,1-3H3/p+1
InChIKeyLYJYLXGOATUFHI-UHFFFAOYSA-O
MW335.39 g/mol
LogP-1.98
Rot. Bonds3

About 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione

7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione (PubChem CID 4743581) has the molecular formula C15H23N6O3+ and a molecular weight of 335.39 g/mol. Its IUPAC name is 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
PubChem CID4743581
Molecular FormulaC15H23N6O3+
Molecular Weight335.39 g/mol
Exact Mass335.18
IUPAC Name7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
SMILESCCN1CCN(C(=O)C[n+]2c[nH]c3c2c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H22N6O3/c1-4-19-5-7-20(8-6-19)11(22)9-21-10-16-13-12(21)14(23)18(3)15(24)17(13)2/h10H,4-9H2,1-3H3/p+1
InChIKeyLYJYLXGOATUFHI-UHFFFAOYSA-O
XLogP-1.98
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione (CID 4743581) is 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione is CCN1CCN(C(=O)C[n+]2c[nH]c3c2c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
The InChIKey is LYJYLXGOATUFHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N6O3/c1-4-19-5-7-20(8-6-19)11(22)9-21-10-16-13-12(21)14(23)18(3)15(24)17(13)2/h10H,4-9H2,1-3H3/p+1.
What are the key properties of 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione?
7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione has a molecular weight of 335.39 g/mol, XLogP of -1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 4743581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).