3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid

C22H33N5O7S — CID 25253311

IUPAC3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCC(=O)O)CC4)cn3)CC2)CC1
InChIInChI=1S/C22H33N5O7S/c1-22(5-6-22)34-21(30)26-7-2-17(3-8-26)16-33-19-15-23-18(14-24-19)25-9-11-27(12-10-25)35(31,32)13-4-20(28)29/h14-15,17H,2-13,16H2,1H3,(H,28,29)
InChIKeySMRCJXONOOHLKB-UHFFFAOYSA-N
MW511.60 g/mol
LogP1.18
Rot. Bonds9

About 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid

3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid (PubChem CID 25253311) has the molecular formula C22H33N5O7S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid
PubChem CID25253311
Molecular FormulaC22H33N5O7S
Molecular Weight511.60 g/mol
Exact Mass511.21
IUPAC Name3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCC(=O)O)CC4)cn3)CC2)CC1
InChIInChI=1S/C22H33N5O7S/c1-22(5-6-22)34-21(30)26-7-2-17(3-8-26)16-33-19-15-23-18(14-24-19)25-9-11-27(12-10-25)35(31,32)13-4-20(28)29/h14-15,17H,2-13,16H2,1H3,(H,28,29)
InChIKeySMRCJXONOOHLKB-UHFFFAOYSA-N
XLogP1.18
TPSA142.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid (CID 25253311) is 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid is CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCC(=O)O)CC4)cn3)CC2)CC1.
What is the InChIKey of 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid?
The InChIKey is SMRCJXONOOHLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O7S/c1-22(5-6-22)34-21(30)26-7-2-17(3-8-26)16-33-19-15-23-18(14-24-19)25-9-11-27(12-10-25)35(31,32)13-4-20(28)29/h14-15,17H,2-13,16H2,1H3,(H,28,29).
What are the key properties of 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid?
3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid has a molecular weight of 511.60 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 25253311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).