3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione

C15H21N5O3 — CID 171844147

IUPAC3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione
SMILESCN1CCN(c2cnn(C3CCCC(=O)NC3=O)c(=O)c2)CC1
InChIInChI=1S/C15H21N5O3/c1-18-5-7-19(8-6-18)11-9-14(22)20(16-10-11)12-3-2-4-13(21)17-15(12)23/h9-10,12H,2-8H2,1H3,(H,17,21,23)
InChIKeyPZKLKQUUJNQSKV-UHFFFAOYSA-N
MW319.37 g/mol
LogP-0.64
Rot. Bonds2

About 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione

3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione (PubChem CID 171844147) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione
PubChem CID171844147
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione
SMILESCN1CCN(c2cnn(C3CCCC(=O)NC3=O)c(=O)c2)CC1
InChIInChI=1S/C15H21N5O3/c1-18-5-7-19(8-6-18)11-9-14(22)20(16-10-11)12-3-2-4-13(21)17-15(12)23/h9-10,12H,2-8H2,1H3,(H,17,21,23)
InChIKeyPZKLKQUUJNQSKV-UHFFFAOYSA-N
XLogP-0.64
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione (CID 171844147) is 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione is CN1CCN(c2cnn(C3CCCC(=O)NC3=O)c(=O)c2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione?
The InChIKey is PZKLKQUUJNQSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-18-5-7-19(8-6-18)11-9-14(22)20(16-10-11)12-3-2-4-13(21)17-15(12)23/h9-10,12H,2-8H2,1H3,(H,17,21,23).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione?
3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione has a molecular weight of 319.37 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]azepane-2,7-dione is sourced from PubChem (CID 171844147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).