6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid

C20H21Cl2N3O4 — CID 166963294

IUPAC6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid
SMILESCc1nc(N2CCC3(CCCO3)CC2)c(C(=O)OO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2N3O4/c1-12-16(13-4-2-5-14(21)15(13)22)24-17(19(26)29-27)18(23-12)25-9-7-20(8-10-25)6-3-11-28-20/h2,4-5,27H,3,6-11H2,1H3
InChIKeyCZWZQTXUXWSMNV-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.54
Rot. Bonds3

About 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid

6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid (PubChem CID 166963294) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid
PubChem CID166963294
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid
SMILESCc1nc(N2CCC3(CCCO3)CC2)c(C(=O)OO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2N3O4/c1-12-16(13-4-2-5-14(21)15(13)22)24-17(19(26)29-27)18(23-12)25-9-7-20(8-10-25)6-3-11-28-20/h2,4-5,27H,3,6-11H2,1H3
InChIKeyCZWZQTXUXWSMNV-UHFFFAOYSA-N
XLogP4.54
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid?
The IUPAC name of 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid (CID 166963294) is 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid?
The canonical SMILES for 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid is Cc1nc(N2CCC3(CCCO3)CC2)c(C(=O)OO)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid?
The InChIKey is CZWZQTXUXWSMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-12-16(13-4-2-5-14(21)15(13)22)24-17(19(26)29-27)18(23-12)25-9-7-20(8-10-25)6-3-11-28-20/h2,4-5,27H,3,6-11H2,1H3.
What are the key properties of 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid?
6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid has a molecular weight of 438.31 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid is sourced from PubChem (CID 166963294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).