3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid

C22H26N2O4 — CID 167590624

IUPAC3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid
SMILESCCOc1c(Cc2ncc(C(C)C)nc2C(=O)O)cccc1C1=CCOCC1
InChIInChI=1S/C22H26N2O4/c1-4-28-21-16(6-5-7-17(21)15-8-10-27-11-9-15)12-18-20(22(25)26)24-19(13-23-18)14(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyIJRJNPCGOHUARS-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.09
Rot. Bonds7

About 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid

3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid (PubChem CID 167590624) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid
PubChem CID167590624
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid
SMILESCCOc1c(Cc2ncc(C(C)C)nc2C(=O)O)cccc1C1=CCOCC1
InChIInChI=1S/C22H26N2O4/c1-4-28-21-16(6-5-7-17(21)15-8-10-27-11-9-15)12-18-20(22(25)26)24-19(13-23-18)14(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyIJRJNPCGOHUARS-UHFFFAOYSA-N
XLogP4.09
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid with MolForge

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Related Compounds

3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid
CID 167563346
methyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyanilino]pyrazine-2-carboxylate
CID 170182475
2-(3,6-dihydro-2H-pyran-4-yl)-6-propan-2-ylpyridine
CID 118124536
4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran
CID 164850369
5-ethoxy-2-naphthalen-1-yl-1,3-oxazole-4-carboxylic acid
CID 62885349
3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 139305756
1-carboxy-3-propan-2-ylisoquinolin-5-olate
CID 54724039
5-ethoxy-2-propan-2-ylpyridine-4-carboxylic acid
CID 132588856
4-(2-bromophenyl)-3,6-dihydro-2H-pyran
CID 22503115
4-(4-ethoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175762548
3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
CID 175714595
2-ethoxy-6-propylbenzoic acid
CID 142472864

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid?
The IUPAC name of 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid (CID 167590624) is 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid is CCOc1c(Cc2ncc(C(C)C)nc2C(=O)O)cccc1C1=CCOCC1.
What is the InChIKey of 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid?
The InChIKey is IJRJNPCGOHUARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-28-21-16(6-5-7-17(21)15-8-10-27-11-9-15)12-18-20(22(25)26)24-19(13-23-18)14(2)3/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26).
What are the key properties of 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid?
3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid is sourced from PubChem (CID 167590624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).