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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Related Compounds

6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazine-2-carboxamide
CID 155401025
6-(2,3-dichlorophenyl)-5-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 138735000
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 139309803
4-(aminomethyl)-1-[5-(2,3-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyrazin-2-yl]piperidin-4-ol
CID 139309361
[6-(2,3-dichlorophenyl)-5-methyl-3-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl]methanol
CID 152847395
tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)-3-[methoxy(methyl)carbamoyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 134183164
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56872743
tert-butyl-[[1'-[5-(2,3-dichlorophenyl)-3-ethoxycarbonyl-6-methylpyrazin-2-yl]-7-methylsulfonylspiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
CID 175969384
ethyl 6-(3-chloro-2-methoxy-4-pyridinyl)-3-(4,4-dimethylpiperidin-1-yl)-5-methylpyrazine-2-carboxylate
CID 163576504
[6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 161030014
6-(2,3-dichlorophenyl)-3-ethyl-5-methylpyrazine-2-carboxylic acid
CID 175462958
5-(2,3-dichlorophenyl)-6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 155690377

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).