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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Related Compounds

2-[1-(1-Ethyl-6-oxo-1,6-dihydropyridazin-4-YL)piperidin-3-YL]-N-(pentan-3-YL)acetamide
CID 91907045
4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 91917369
2-methyl-5-{3-[2-(4-methylpiperazino)-2-oxoethyl]piperidino}-3(2H)-pyridazinone
CID 91917387
2-Ethyl-5-{3-[2-(4-ethylpiperazin-1-YL)-2-oxoethyl]piperidin-1-YL}-2,3-dihydropyridazin-3-one
CID 91917457
N-(3-methylbutyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 53202079
N-butyl-N-methyl-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 53202111
2-Methyl-5-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 53202114
5-[4-(4-Butylpiperazine-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 53202123
2-Methyl-5-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]piperidin-1-yl]pyridazin-3-one
CID 53202124
N,N-dimethyl-1-(6-oxo-1-propylpyridazin-4-yl)piperidine-4-carboxamide
CID 53202142
N-(3-methylbutyl)-1-(6-oxo-1-propylpyridazin-4-yl)piperidine-4-carboxamide
CID 53202143
5-[4-(4-Methylpiperazine-1-carbonyl)piperidin-1-yl]-2-propylpyridazin-3-one
CID 53202144

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).