4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid

C15H20ClN5O3 — CID 175847295

IUPAC4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(N3CC4CCC(C3)O4)nnc2Cl)CC1
InChIInChI=1S/C15H20ClN5O3/c16-14-12(19-3-5-20(6-4-19)15(22)23)7-13(17-18-14)21-8-10-1-2-11(9-21)24-10/h7,10-11H,1-6,8-9H2,(H,22,23)
InChIKeyUAUBLEJQFHZALA-UHFFFAOYSA-N
MW353.81 g/mol
LogP1.30
Rot. Bonds2

About 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid

4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175847295) has the molecular formula C15H20ClN5O3 and a molecular weight of 353.81 g/mol. Its IUPAC name is 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid
PubChem CID175847295
Molecular FormulaC15H20ClN5O3
Molecular Weight353.81 g/mol
Exact Mass353.13
IUPAC Name4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2cc(N3CC4CCC(C3)O4)nnc2Cl)CC1
InChIInChI=1S/C15H20ClN5O3/c16-14-12(19-3-5-20(6-4-19)15(22)23)7-13(17-18-14)21-8-10-1-2-11(9-21)24-10/h7,10-11H,1-6,8-9H2,(H,22,23)
InChIKeyUAUBLEJQFHZALA-UHFFFAOYSA-N
XLogP1.30
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid (CID 175847295) is 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2cc(N3CC4CCC(C3)O4)nnc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is UAUBLEJQFHZALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O3/c16-14-12(19-3-5-20(6-4-19)15(22)23)7-13(17-18-14)21-8-10-1-2-11(9-21)24-10/h7,10-11H,1-6,8-9H2,(H,22,23).
What are the key properties of 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid?
4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 353.81 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175847295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).