tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate

C25H33ClN4O4 — CID 66552057

IUPACtert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCCC2)CC1
InChIInChI=1S/C25H33ClN4O4/c1-25(2,3)34-24(32)29-14-12-28(13-15-29)21-17-27-30(19-9-7-8-18(26)16-19)23(31)22(21)33-20-10-5-4-6-11-20/h7-9,16-17,20H,4-6,10-15H2,1-3H3
InChIKeyQPYVTGCCOGTAAB-UHFFFAOYSA-N
MW489.02 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 66552057) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
PubChem CID66552057
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Nametert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCCC2)CC1
InChIInChI=1S/C25H33ClN4O4/c1-25(2,3)34-24(32)29-14-12-28(13-15-29)21-17-27-30(19-9-7-8-18(26)16-19)23(31)22(21)33-20-10-5-4-6-11-20/h7-9,16-17,20H,4-6,10-15H2,1-3H3
InChIKeyQPYVTGCCOGTAAB-UHFFFAOYSA-N
XLogP4.65
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
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2-(3-chlorophenyl)-4-(3-methylcyclopentyl)oxy-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
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4-cyclopentyloxy-2-[3-(dimethylamino)phenyl]-5-(4-propan-2-ylsulfinylpiperazin-1-yl)pyridazin-3-one
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tert-butyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-3-hydroxypiperidine-1-carboxylate
CID 142698791
5-chloro-1-(3-chlorophenyl)-4-cyclohexyloxypyrazole
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tert-butyl 4-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281370
[4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]phenyl]methanesulfinate
CID 174387955
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-pyrrolidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280505
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate (CID 66552057) is tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The InChIKey is QPYVTGCCOGTAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-25(2,3)34-24(32)29-14-12-28(13-15-29)21-17-27-30(19-9-7-8-18(26)16-19)23(31)22(21)33-20-10-5-4-6-11-20/h7-9,16-17,20H,4-6,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 489.02 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chlorophenyl)-5-cyclohexyloxy-6-oxopyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66552057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).