tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate

C22H28N4O7S — CID 67072628

IUPACtert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(C(N)=O)n[nH]c(=O)c2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28N4O7S/c1-22(2,3)33-21(29)26-11-9-14(10-12-26)32-18-16(20(28)25-24-17(18)19(23)27)13-5-7-15(8-6-13)34(4,30)31/h5-8,14H,9-12H2,1-4H3,(H2,23,27)(H,25,28)
InChIKeyHJTOJLAUXHJHCS-UHFFFAOYSA-N
MW492.55 g/mol
LogP1.72
Rot. Bonds5

About tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 67072628) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID67072628
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Nametert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(C(N)=O)n[nH]c(=O)c2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28N4O7S/c1-22(2,3)33-21(29)26-11-9-14(10-12-26)32-18-16(20(28)25-24-17(18)19(23)27)13-5-7-15(8-6-13)34(4,30)31/h5-8,14H,9-12H2,1-4H3,(H2,23,27)(H,25,28)
InChIKeyHJTOJLAUXHJHCS-UHFFFAOYSA-N
XLogP1.72
TPSA161.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 5-(4-bromo-3-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxo-1H-pyridazine-3-carboxylate
CID 67072782
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
tert-butyl 4-[1-(4-methylsulfonylphenyl)-2-oxopyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57468354
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-(2-carbamoyl-6-chlorophenoxy)piperidine-1-carboxylate
CID 141039770
tert-butyl 4-[[1-(4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 58017000
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 123275895
tert-butyl 4-[[5-(4-iodophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]oxy]piperidine-1-carboxylate
CID 163690707
tert-butyl 4-[(S)-(4-methylsulfonylphenyl)-phenylmethyl]piperidine-1-carboxylate
CID 155162949
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate (CID 67072628) is tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2c(C(N)=O)n[nH]c(=O)c2-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is HJTOJLAUXHJHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-22(2,3)33-21(29)26-11-9-14(10-12-26)32-18-16(20(28)25-24-17(18)19(23)27)13-5-7-15(8-6-13)34(4,30)31/h5-8,14H,9-12H2,1-4H3,(H2,23,27)(H,25,28).
What are the key properties of tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-carbamoyl-5-(4-methylsulfonylphenyl)-6-oxo-1H-pyridazin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 67072628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).