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

C22H33N5O6S — CID 154158261

IUPAC2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)O)C(C4(C)CC4)C3)cn2)C(=O)C1
InChIInChI=1S/C22H33N5O6S/c1-15(2)34(31,32)25-8-9-27(20(28)13-25)18-11-24-19(12-23-18)33-14-16-4-7-26(21(29)30)17(10-16)22(3)5-6-22/h11-12,15-17H,4-10,13-14H2,1-3H3,(H,29,30)
InChIKeyQERRBEQRQLSGED-UHFFFAOYSA-N
MW495.60 g/mol
LogP1.80
Rot. Bonds7

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

2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid (PubChem CID 154158261) has the molecular formula C22H33N5O6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
PubChem CID154158261
Molecular FormulaC22H33N5O6S
Molecular Weight495.60 g/mol
Exact Mass495.22
IUPAC Name2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)S(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)O)C(C4(C)CC4)C3)cn2)C(=O)C1
InChIInChI=1S/C22H33N5O6S/c1-15(2)34(31,32)25-8-9-27(20(28)13-25)18-11-24-19(12-23-18)33-14-16-4-7-26(21(29)30)17(10-16)22(3)5-6-22/h11-12,15-17H,4-10,13-14H2,1-3H3,(H,29,30)
InChIKeyQERRBEQRQLSGED-UHFFFAOYSA-N
XLogP1.80
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.80
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-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid (CID 154158261) is 2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid is CC(C)S(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)O)C(C4(C)CC4)C3)cn2)C(=O)C1.
What is the InChIKey of 2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
The InChIKey is QERRBEQRQLSGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O6S/c1-15(2)34(31,32)25-8-9-27(20(28)13-25)18-11-24-19(12-23-18)33-14-16-4-7-26(21(29)30)17(10-16)22(3)5-6-22/h11-12,15-17H,4-10,13-14H2,1-3H3,(H,29,30).
What are the key properties of 2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid?
2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid has a molecular weight of 495.60 g/mol, XLogP of 1.80, 7 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-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154158261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).