ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate

C16H23N3O4 — CID 72717308

IUPACethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ccc(C)nn2)CC1
InChIInChI=1S/C16H23N3O4/c1-3-22-16(21)7-6-15(20)19-10-8-13(9-11-19)23-14-5-4-12(2)17-18-14/h4-5,13H,3,6-11H2,1-2H3
InChIKeyKZJYFUANGNFMCJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.50
Rot. Bonds6

About ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate (PubChem CID 72717308) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate
PubChem CID72717308
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ccc(C)nn2)CC1
InChIInChI=1S/C16H23N3O4/c1-3-22-16(21)7-6-15(20)19-10-8-13(9-11-19)23-14-5-4-12(2)17-18-14/h4-5,13H,3,6-11H2,1-2H3
InChIKeyKZJYFUANGNFMCJ-UHFFFAOYSA-N
XLogP1.50
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate (CID 72717308) is ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C)nn2)CC1.
What is the InChIKey of ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate?
The InChIKey is KZJYFUANGNFMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-22-16(21)7-6-15(20)19-10-8-13(9-11-19)23-14-5-4-12(2)17-18-14/h4-5,13H,3,6-11H2,1-2H3.
What are the key properties of ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate has a molecular weight of 321.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 72717308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).