2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid

C21H32N4O5S — CID 154148080

IUPAC2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC1(C2CC(COc3cnc(N4CCC(S(C)(=O)=O)CC4)cn3)CCN2C(=O)O)CC1
InChIInChI=1S/C21H32N4O5S/c1-21(6-7-21)17-11-15(3-10-25(17)20(26)27)14-30-19-13-22-18(12-23-19)24-8-4-16(5-9-24)31(2,28)29/h12-13,15-17H,3-11,14H2,1-2H3,(H,26,27)
InChIKeyQMRGRMOSHCDBLP-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.43
Rot. Bonds6

About 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid

2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 154148080) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID154148080
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC1(C2CC(COc3cnc(N4CCC(S(C)(=O)=O)CC4)cn3)CCN2C(=O)O)CC1
InChIInChI=1S/C21H32N4O5S/c1-21(6-7-21)17-11-15(3-10-25(17)20(26)27)14-30-19-13-22-18(12-23-19)24-8-4-16(5-9-24)31(2,28)29/h12-13,15-17H,3-11,14H2,1-2H3,(H,26,27)
InChIKeyQMRGRMOSHCDBLP-UHFFFAOYSA-N
XLogP2.43
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid (CID 154148080) is 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid is CC1(C2CC(COc3cnc(N4CCC(S(C)(=O)=O)CC4)cn3)CCN2C(=O)O)CC1.
What is the InChIKey of 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is QMRGRMOSHCDBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-21(6-7-21)17-11-15(3-10-25(17)20(26)27)14-30-19-13-22-18(12-23-19)24-8-4-16(5-9-24)31(2,28)29/h12-13,15-17H,3-11,14H2,1-2H3,(H,26,27).
What are the key properties of 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154148080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).