ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate

C18H29N3O4 — CID 54685401

IUPACethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(N2CCCCC2C)nn(CCC(C)C)c1=O
InChIInChI=1S/C18H29N3O4/c1-5-25-18(24)14-15(22)16(20-10-7-6-8-13(20)4)19-21(17(14)23)11-9-12(2)3/h12-13,22H,5-11H2,1-4H3
InChIKeyNJSRMZXKGTUUJP-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.55
Rot. Bonds6

About ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate

ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate (PubChem CID 54685401) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate
PubChem CID54685401
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nameethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(N2CCCCC2C)nn(CCC(C)C)c1=O
InChIInChI=1S/C18H29N3O4/c1-5-25-18(24)14-15(22)16(20-10-7-6-8-13(20)4)19-21(17(14)23)11-9-12(2)3/h12-13,22H,5-11H2,1-4H3
InChIKeyNJSRMZXKGTUUJP-UHFFFAOYSA-N
XLogP2.55
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate (CID 54685401) is ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1c(O)c(N2CCCCC2C)nn(CCC(C)C)c1=O.
What is the InChIKey of ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate?
The InChIKey is NJSRMZXKGTUUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-5-25-18(24)14-15(22)16(20-10-7-6-8-13(20)4)19-21(17(14)23)11-9-12(2)3/h12-13,22H,5-11H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate?
ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-1-yl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 54685401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).