4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione

C17H23N5O3 — CID 154748019

IUPAC4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione
SMILESCCc1nccn1C1CCCN(C(=O)CCn2cc[nH]c(=O)c2=O)C1
InChIInChI=1S/C17H23N5O3/c1-2-14-18-7-11-22(14)13-4-3-8-21(12-13)15(23)5-9-20-10-6-19-16(24)17(20)25/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,24)
InChIKeyGVRGYTRTFDFCSY-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.55
Rot. Bonds5

About 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione

4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione (PubChem CID 154748019) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione.

Molecular Properties

Compound Name4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione
PubChem CID154748019
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione
SMILESCCc1nccn1C1CCCN(C(=O)CCn2cc[nH]c(=O)c2=O)C1
InChIInChI=1S/C17H23N5O3/c1-2-14-18-7-11-22(14)13-4-3-8-21(12-13)15(23)5-9-20-10-6-19-16(24)17(20)25/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,24)
InChIKeyGVRGYTRTFDFCSY-UHFFFAOYSA-N
XLogP0.55
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione?
The IUPAC name of 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione (CID 154748019) is 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione.
What is the SMILES notation for 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione?
The canonical SMILES for 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione is CCc1nccn1C1CCCN(C(=O)CCn2cc[nH]c(=O)c2=O)C1.
What is the InChIKey of 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione?
The InChIKey is GVRGYTRTFDFCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-2-14-18-7-11-22(14)13-4-3-8-21(12-13)15(23)5-9-20-10-6-19-16(24)17(20)25/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,19,24).
What are the key properties of 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione?
4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione has a molecular weight of 345.40 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]-1H-pyrazine-2,3-dione is sourced from PubChem (CID 154748019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).