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

C23H38N6O5S — CID 154181488

IUPAC4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCN(C)CCS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)O)C(C4(C)CC4)C3)cn2)CC1
InChIInChI=1S/C23H38N6O5S/c1-23(5-6-23)19-14-18(4-7-29(19)22(30)31)17-34-21-16-24-20(15-25-21)27-8-10-28(11-9-27)35(32,33)13-12-26(2)3/h15-16,18-19H,4-14,17H2,1-3H3,(H,30,31)
InChIKeyYSMLDEKXRSBKMC-UHFFFAOYSA-N
MW510.66 g/mol
LogP1.43
Rot. Bonds9

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

4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (PubChem CID 154181488) has the molecular formula C23H38N6O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
PubChem CID154181488
Molecular FormulaC23H38N6O5S
Molecular Weight510.66 g/mol
Exact Mass510.26
IUPAC Name4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCN(C)CCS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)O)C(C4(C)CC4)C3)cn2)CC1
InChIInChI=1S/C23H38N6O5S/c1-23(5-6-23)19-14-18(4-7-29(19)22(30)31)17-34-21-16-24-20(15-25-21)27-8-10-28(11-9-27)35(32,33)13-12-26(2)3/h15-16,18-19H,4-14,17H2,1-3H3,(H,30,31)
InChIKeyYSMLDEKXRSBKMC-UHFFFAOYSA-N
XLogP1.43
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-(1-methylcyclopropyl)-4-[[5-(4-methylsulfonylpiperidin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 154148080
2-(1-methylcyclopropyl)-4-[[5-(2-oxo-4-propan-2-ylsulfonylpiperazin-1-yl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 154158261
3-[4-[5-[[1-(1-methylcyclopropyl)oxycarbonylpiperidin-4-yl]methoxy]pyrazin-2-yl]piperazin-1-yl]sulfonylpropanoic acid
CID 25253311
(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
2-(piperidin-4-ylmethoxy)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrazine
CID 141339112
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
butane;(1-methylcyclopropyl) 4-[[5-[4-[(E)-2-pyridin-3-ylethenyl]sulfonylpiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 143780690
(1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 66905186
morpholin-4-yl-[4-[[6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 46885049
(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
CID 68732105

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (CID 154181488) is 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is CN(C)CCS(=O)(=O)N1CCN(c2cnc(OCC3CCN(C(=O)O)C(C4(C)CC4)C3)cn2)CC1.
What is the InChIKey of 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The InChIKey is YSMLDEKXRSBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O5S/c1-23(5-6-23)19-14-18(4-7-29(19)22(30)31)17-34-21-16-24-20(15-25-21)27-8-10-28(11-9-27)35(32,33)13-12-26(2)3/h15-16,18-19H,4-14,17H2,1-3H3,(H,30,31).
What are the key properties of 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid has a molecular weight of 510.66 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[2-(dimethylamino)ethylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 154181488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).