tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

C23H37N5O5 — CID 19602889

IUPACtert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)COc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1
InChIInChI=1S/C23H37N5O5/c1-23(2,3)33-22(30)28-11-8-18(9-12-28)7-10-26-13-15-27(16-14-26)19-5-6-20(25-24-19)32-17-21(29)31-4/h5-6,18H,7-17H2,1-4H3
InChIKeyUMOHYLPAYHYILF-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.19
Rot. Bonds7

About tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 19602889) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID19602889
Molecular FormulaC23H37N5O5
Molecular Weight463.58 g/mol
Exact Mass463.28
IUPAC Nametert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)COc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1
InChIInChI=1S/C23H37N5O5/c1-23(2,3)33-22(30)28-11-8-18(9-12-28)7-10-26-13-15-27(16-14-26)19-5-6-20(25-24-19)32-17-21(29)31-4/h5-6,18H,7-17H2,1-4H3
InChIKeyUMOHYLPAYHYILF-UHFFFAOYSA-N
XLogP2.19
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 19602889) is tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is COC(=O)COc1ccc(N2CCN(CCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1.
What is the InChIKey of tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is UMOHYLPAYHYILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O5/c1-23(2,3)33-22(30)28-11-8-18(9-12-28)7-10-26-13-15-27(16-14-26)19-5-6-20(25-24-19)32-17-21(29)31-4/h5-6,18H,7-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[6-(2-methoxy-2-oxoethoxy)pyridazin-3-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 19602889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).