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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-methylcyclopropyl) 4-[[5-[4-[2-(methylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780656
(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 66905004
(1-methylcyclopropyl) 4-[[5-(4-phenacylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 58430230
(1-methylcyclopropyl) 4-[(5-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 143780657
butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780690
methane;(1-methylcyclopropyl) 4-[[5-(4-ethenylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate;bis((1-methylcyclopropyl) 4-[[5-[4-(2-pyridin-3-ylethylsulfonyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate)
CID 159033590
(1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 66905186
4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
CID 154181488
2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 154148080
(1-methylcyclopropyl) 4-[[5-[3-methylpentyl(propanoyl)amino]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780664
2-(piperidin-4-ylmethoxy)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrazine
CID 141339112
morpholin-4-yl-[4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 46885049

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).