1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione

C21H18N4O3 — CID 5280261

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc2cnccc2n1
InChIInChI=1S/C21H18N4O3/c26-19(18-7-6-16-14-22-9-8-17(16)23-18)21(28)25-12-10-24(11-13-25)20(27)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyLANSBYRLYZALMC-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.80
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione (PubChem CID 5280261) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione
PubChem CID5280261
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc2cnccc2n1
InChIInChI=1S/C21H18N4O3/c26-19(18-7-6-16-14-22-9-8-17(16)23-18)21(28)25-12-10-24(11-13-25)20(27)15-4-2-1-3-5-15/h1-9,14H,10-13H2
InChIKeyLANSBYRLYZALMC-UHFFFAOYSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione (CID 5280261) is 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccc2cnccc2n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione?
The InChIKey is LANSBYRLYZALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-19(18-7-6-16-14-22-9-8-17(16)23-18)21(28)25-12-10-24(11-13-25)20(27)15-4-2-1-3-5-15/h1-9,14H,10-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione has a molecular weight of 374.40 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 5280261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).