5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one

C19H30N4O2 — CID 91917448

IUPAC5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCC(CC(=O)N3CCCCCC3)C2)cc1=O
InChIInChI=1S/C19H30N4O2/c1-2-23-19(25)13-17(14-20-23)22-11-7-8-16(15-22)12-18(24)21-9-5-3-4-6-10-21/h13-14,16H,2-12,15H2,1H3
InChIKeyKUQUFBZGMMGAEX-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.27
Rot. Bonds4

About 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one

5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one (PubChem CID 91917448) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one
PubChem CID91917448
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCC(CC(=O)N3CCCCCC3)C2)cc1=O
InChIInChI=1S/C19H30N4O2/c1-2-23-19(25)13-17(14-20-23)22-11-7-8-16(15-22)12-18(24)21-9-5-3-4-6-10-21/h13-14,16H,2-12,15H2,1H3
InChIKeyKUQUFBZGMMGAEX-UHFFFAOYSA-N
XLogP2.27
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
The IUPAC name of 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one (CID 91917448) is 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
The canonical SMILES for 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one is CCn1ncc(N2CCCC(CC(=O)N3CCCCCC3)C2)cc1=O.
What is the InChIKey of 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
The InChIKey is KUQUFBZGMMGAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-2-23-19(25)13-17(14-20-23)22-11-7-8-16(15-22)12-18(24)21-9-5-3-4-6-10-21/h13-14,16H,2-12,15H2,1H3.
What are the key properties of 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one?
5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one has a molecular weight of 346.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-ethylpyridazin-3-one is sourced from PubChem (CID 91917448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).