tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate

C16H25BrN4O3 — CID 133395634

IUPACtert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1cnn(C)c(=O)c1Br
InChIInChI=1S/C16H25BrN4O3/c1-10-8-11(19-15(23)24-16(2,3)4)6-7-21(10)12-9-18-20(5)14(22)13(12)17/h9-11H,6-8H2,1-5H3,(H,19,23)
InChIKeyZNSDYQGYCVLTSJ-UHFFFAOYSA-N
MW401.31 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate (PubChem CID 133395634) has the molecular formula C16H25BrN4O3 and a molecular weight of 401.31 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate
PubChem CID133395634
Molecular FormulaC16H25BrN4O3
Molecular Weight401.31 g/mol
Exact Mass400.11
IUPAC Nametert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1cnn(C)c(=O)c1Br
InChIInChI=1S/C16H25BrN4O3/c1-10-8-11(19-15(23)24-16(2,3)4)6-7-21(10)12-9-18-20(5)14(22)13(12)17/h9-11H,6-8H2,1-5H3,(H,19,23)
InChIKeyZNSDYQGYCVLTSJ-UHFFFAOYSA-N
XLogP2.42
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
CID 133395563
tert-butyl N-[1-(2-tert-butylpyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395545
1-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]sulfonylpyrazole-5-carboxylic acid
CID 171794568
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl N-[2-methyl-1-[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395610
tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395576
tert-butyl N-[2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]carbamate
CID 133395620
tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 133395581
tert-butyl N-[2-methyl-1-[5-[(4-methylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395591
tert-butyl N-[1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395518
tert-butyl N-[1-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-2-methylpiperidin-4-yl]carbamate
CID 137258135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate (CID 133395634) is tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CCN1c1cnn(C)c(=O)c1Br.
What is the InChIKey of tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate?
The InChIKey is ZNSDYQGYCVLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O3/c1-10-8-11(19-15(23)24-16(2,3)4)6-7-21(10)12-9-18-20(5)14(22)13(12)17/h9-11H,6-8H2,1-5H3,(H,19,23).
What are the key properties of tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate has a molecular weight of 401.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)-2-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 133395634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).