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

C24H31ClN4O5 — CID 66552126

IUPACtert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCOCC2)CC1
InChIInChI=1S/C24H31ClN4O5/c1-24(2,3)34-23(31)28-11-9-27(10-12-28)20-16-26-29(18-6-4-5-17(25)15-18)22(30)21(20)33-19-7-13-32-14-8-19/h4-6,15-16,19H,7-14H2,1-3H3
InChIKeyLPNZACCYLUBBMU-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.50
Rot. Bonds4

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

tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 66552126) has the molecular formula C24H31ClN4O5 and a molecular weight of 490.99 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
PubChem CID66552126
Molecular FormulaC24H31ClN4O5
Molecular Weight490.99 g/mol
Exact Mass490.20
IUPAC Nametert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCOCC2)CC1
InChIInChI=1S/C24H31ClN4O5/c1-24(2,3)34-23(31)28-11-9-27(10-12-28)20-16-26-29(18-6-4-5-17(25)15-18)22(30)21(20)33-19-7-13-32-14-8-19/h4-6,15-16,19H,7-14H2,1-3H3
InChIKeyLPNZACCYLUBBMU-UHFFFAOYSA-N
XLogP3.50
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate (CID 66552126) is tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnn(-c3cccc(Cl)c3)c(=O)c2OC2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
The InChIKey is LPNZACCYLUBBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O5/c1-24(2,3)34-23(31)28-11-9-27(10-12-28)20-16-26-29(18-6-4-5-17(25)15-18)22(30)21(20)33-19-7-13-32-14-8-19/h4-6,15-16,19H,7-14H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 490.99 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chlorophenyl)-5-(oxan-4-yloxy)-6-oxopyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66552126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).