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

C18H28N4O2 — CID 91917402

IUPAC5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCCC(CC(=O)N3CCCCCC3)C2)cc1=O
InChIInChI=1S/C18H28N4O2/c1-20-17(23)12-16(13-19-20)22-10-6-7-15(14-22)11-18(24)21-8-4-2-3-5-9-21/h12-13,15H,2-11,14H2,1H3
InChIKeyBAFFJBMQDNVIOX-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.79
Rot. Bonds3

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

5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 91917402) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one
PubChem CID91917402
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCCC(CC(=O)N3CCCCCC3)C2)cc1=O
InChIInChI=1S/C18H28N4O2/c1-20-17(23)12-16(13-19-20)22-10-6-7-15(14-22)11-18(24)21-8-4-2-3-5-9-21/h12-13,15H,2-11,14H2,1H3
InChIKeyBAFFJBMQDNVIOX-UHFFFAOYSA-N
XLogP1.79
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.79
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-methylpyridazin-3-one?
The IUPAC name of 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one (CID 91917402) is 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCCC(CC(=O)N3CCCCCC3)C2)cc1=O.
What is the InChIKey of 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is BAFFJBMQDNVIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-20-17(23)12-16(13-19-20)22-10-6-7-15(14-22)11-18(24)21-8-4-2-3-5-9-21/h12-13,15H,2-11,14H2,1H3.
What are the key properties of 5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one?
5-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 332.45 g/mol, XLogP of 1.79, 3 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-methylpyridazin-3-one is sourced from PubChem (CID 91917402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).