2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one

C14H21N3O3 — CID 72934854

IUPAC2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCCC2)cnn1CC1COCCO1
InChIInChI=1S/C14H21N3O3/c18-14-8-12(16-4-2-1-3-5-16)9-15-17(14)10-13-11-19-6-7-20-13/h8-9,13H,1-7,10-11H2
InChIKeyCJOUCVCEODCUDU-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.65
Rot. Bonds3

About 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one

2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one (PubChem CID 72934854) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one
PubChem CID72934854
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCCC2)cnn1CC1COCCO1
InChIInChI=1S/C14H21N3O3/c18-14-8-12(16-4-2-1-3-5-16)9-15-17(14)10-13-11-19-6-7-20-13/h8-9,13H,1-7,10-11H2
InChIKeyCJOUCVCEODCUDU-UHFFFAOYSA-N
XLogP0.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one (CID 72934854) is 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one is O=c1cc(N2CCCCC2)cnn1CC1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is CJOUCVCEODCUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-14-8-12(16-4-2-1-3-5-16)9-15-17(14)10-13-11-19-6-7-20-13/h8-9,13H,1-7,10-11H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one?
2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 279.34 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethyl)-5-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 72934854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).