3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one

C17H27N5O2 — CID 75374705

IUPAC3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(C(=O)N1CCN(c2ccc(=O)[nH]n2)CC1)N1CCCCCC1
InChIInChI=1S/C17H27N5O2/c1-14(20-8-4-2-3-5-9-20)17(24)22-12-10-21(11-13-22)15-6-7-16(23)19-18-15/h6-7,14H,2-5,8-13H2,1H3,(H,19,23)
InChIKeyAEPOTHWXWGJOEC-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.68
Rot. Bonds3

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

3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 75374705) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID75374705
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(C(=O)N1CCN(c2ccc(=O)[nH]n2)CC1)N1CCCCCC1
InChIInChI=1S/C17H27N5O2/c1-14(20-8-4-2-3-5-9-20)17(24)22-12-10-21(11-13-22)15-6-7-16(23)19-18-15/h6-7,14H,2-5,8-13H2,1H3,(H,19,23)
InChIKeyAEPOTHWXWGJOEC-UHFFFAOYSA-N
XLogP0.68
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 75374705) is 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one is CC(C(=O)N1CCN(c2ccc(=O)[nH]n2)CC1)N1CCCCCC1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is AEPOTHWXWGJOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-14(20-8-4-2-3-5-9-20)17(24)22-12-10-21(11-13-22)15-6-7-16(23)19-18-15/h6-7,14H,2-5,8-13H2,1H3,(H,19,23).
What are the key properties of 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one?
3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 333.44 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)propanoyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 75374705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).