4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one

C17H26N4O2 — CID 91917369

IUPAC4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one
SMILESO=C(CC1CCCN(c2cn[nH]c(=O)c2)C1)N1CCCCCC1
InChIInChI=1S/C17H26N4O2/c22-16-11-15(12-18-19-16)21-9-5-6-14(13-21)10-17(23)20-7-3-1-2-4-8-20/h11-12,14H,1-10,13H2,(H,19,22)
InChIKeySUVMIBXBJKFOMB-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.78
Rot. Bonds3

About 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one

4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one (PubChem CID 91917369) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one
PubChem CID91917369
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one
SMILESO=C(CC1CCCN(c2cn[nH]c(=O)c2)C1)N1CCCCCC1
InChIInChI=1S/C17H26N4O2/c22-16-11-15(12-18-19-16)21-9-5-6-14(13-21)10-17(23)20-7-3-1-2-4-8-20/h11-12,14H,1-10,13H2,(H,19,22)
InChIKeySUVMIBXBJKFOMB-UHFFFAOYSA-N
XLogP1.78
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one (CID 91917369) is 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one is O=C(CC1CCCN(c2cn[nH]c(=O)c2)C1)N1CCCCCC1.
What is the InChIKey of 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one?
The InChIKey is SUVMIBXBJKFOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c22-16-11-15(12-18-19-16)21-9-5-6-14(13-21)10-17(23)20-7-3-1-2-4-8-20/h11-12,14H,1-10,13H2,(H,19,22).
What are the key properties of 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one?
4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 318.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(azepan-1-yl)-2-oxoethyl]piperidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 91917369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).