2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C17H29N5O — CID 29180411

IUPAC2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(CCN3CCCCCC3)c(=O)c2)CC1
InChIInChI=1S/C17H29N5O/c1-19-8-11-21(12-9-19)16-14-17(23)22(18-15-16)13-10-20-6-4-2-3-5-7-20/h14-15H,2-13H2,1H3
InChIKeyMKFJJDKTOKJFJV-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.87
Rot. Bonds4

About 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 29180411) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID29180411
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(CCN3CCCCCC3)c(=O)c2)CC1
InChIInChI=1S/C17H29N5O/c1-19-8-11-21(12-9-19)16-14-17(23)22(18-15-16)13-10-20-6-4-2-3-5-7-20/h14-15H,2-13H2,1H3
InChIKeyMKFJJDKTOKJFJV-UHFFFAOYSA-N
XLogP0.87
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29023190
2-(2-azepan-1-yl-2-oxoethyl)-5-(dimethylamino)pyridazin-3(2H)-one
CID 72906941
2-Methyl-5-[3-(4-methyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 53203883
2-[2-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3(2H)-one
CID 72838958
2-Methyl-5-{3-[2-(4-methyl-1,4-diazepan-1-YL)-2-oxoethyl]piperidin-1-YL}-2,3-dihydropyridazin-3-one
CID 124072221
5-[4-(Azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 53202138
2-methyl-5-(piperidin-1-yl)pyridazin-3(2H)-one
CID 13103626
2-Methyl-5-(4-methylpiperazin-1-yl)pyridazin-3(2H)-one
CID 58484354
5-[4-(Azepane-1-carbonyl)piperidin-1-yl]-2-propylpyridazin-3-one
CID 53202228
5-(4-methyl-1,4-diazepan-1-yl)-2-[3-(3-methyl-1-piperidinyl)-3-oxopropyl]-3(2H)-pyridazinone
CID 56882845
2-(cyclobutylmethyl)-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone
CID 56913098
5-(dimethylamino)-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3(2H)-one
CID 72844544

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 29180411) is 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn(CCN3CCCCCC3)c(=O)c2)CC1.
What is the InChIKey of 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is MKFJJDKTOKJFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-19-8-11-21(12-9-19)16-14-17(23)22(18-15-16)13-10-20-6-4-2-3-5-7-20/h14-15H,2-13H2,1H3.
What are the key properties of 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 319.45 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 29180411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).