tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate

C21H28N4O3 — CID 176654117

IUPACtert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)nn1
InChIInChI=1S/C21H28N4O3/c1-15-8-9-17(24-23-15)14-27-19-7-5-6-18(22-19)16-10-12-25(13-11-16)20(26)28-21(2,3)4/h5-9,16H,10-14H2,1-4H3
InChIKeyASPVZYIFXDBUPE-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 176654117) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID176654117
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate
SMILESCc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)nn1
InChIInChI=1S/C21H28N4O3/c1-15-8-9-17(24-23-15)14-27-19-7-5-6-18(22-19)16-10-12-25(13-11-16)20(26)28-21(2,3)4/h5-9,16H,10-14H2,1-4H3
InChIKeyASPVZYIFXDBUPE-UHFFFAOYSA-N
XLogP3.87
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate (CID 176654117) is tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate is Cc1ccc(COc2cccc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)nn1.
What is the InChIKey of tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is ASPVZYIFXDBUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-8-9-17(24-23-15)14-27-19-7-5-6-18(22-19)16-10-12-25(13-11-16)20(26)28-21(2,3)4/h5-9,16H,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(6-methylpyridazin-3-yl)methoxy]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 176654117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).