ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate

C18H27N5O3 — CID 109123810

IUPACethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)N3CCCCCC3)nn2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-26-18(25)23-13-11-21(12-14-23)16-8-7-15(19-20-16)17(24)22-9-5-3-4-6-10-22/h7-8H,2-6,9-14H2,1H3
InChIKeyFOGMJUKOLHRTIG-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.77
Rot. Bonds3

About ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate

ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate (PubChem CID 109123810) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
PubChem CID109123810
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nameethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)N3CCCCCC3)nn2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-26-18(25)23-13-11-21(12-14-23)16-8-7-15(19-20-16)17(24)22-9-5-3-4-6-10-22/h7-8H,2-6,9-14H2,1H3
InChIKeyFOGMJUKOLHRTIG-UHFFFAOYSA-N
XLogP1.77
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109116660
[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112634
1-[4-[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 109111901
[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111899
ethyl 4-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
CID 109121830
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 121027881
ethyl 4-(6-methylpyridazine-3-carbonyl)piperazine-1-carboxylate
CID 110705248
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111898
(4-ethylpiperazin-1-yl)-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 109111739
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656
1-[4-(6-pyrrolidin-1-ylpyridazine-3-carbonyl)piperazin-1-yl]ethanone
CID 109111741
ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate (CID 109123810) is ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C(=O)N3CCCCCC3)nn2)CC1.
What is the InChIKey of ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
The InChIKey is FOGMJUKOLHRTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-26-18(25)23-13-11-21(12-14-23)16-8-7-15(19-20-16)17(24)22-9-5-3-4-6-10-22/h7-8H,2-6,9-14H2,1H3.
What are the key properties of ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(azepane-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109123810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).