4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid

C24H31N5O8 — CID 70849817

IUPAC4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NCC(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H31N5O8/c1-35-11-7-28(8-12-36-2)21-19(16-3-5-17(6-4-16)24(33)34)26-22(29-9-13-37-14-10-29)20(27-21)23(32)25-15-18(30)31/h3-6H,7-15H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)
InChIKeyXTJRCGAYBDPGOA-UHFFFAOYSA-N
MW517.54 g/mol
LogP0.59
Rot. Bonds13

About 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid

4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid (PubChem CID 70849817) has the molecular formula C24H31N5O8 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
PubChem CID70849817
Molecular FormulaC24H31N5O8
Molecular Weight517.54 g/mol
Exact Mass517.22
IUPAC Name4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid
SMILESCOCCN(CCOC)c1nc(C(=O)NCC(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H31N5O8/c1-35-11-7-28(8-12-36-2)21-19(16-3-5-17(6-4-16)24(33)34)26-22(29-9-13-37-14-10-29)20(27-21)23(32)25-15-18(30)31/h3-6H,7-15H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)
InChIKeyXTJRCGAYBDPGOA-UHFFFAOYSA-N
XLogP0.59
TPSA163.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid (CID 70849817) is 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid is COCCN(CCOC)c1nc(C(=O)NCC(=O)O)c(N2CCOCC2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
The InChIKey is XTJRCGAYBDPGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O8/c1-35-11-7-28(8-12-36-2)21-19(16-3-5-17(6-4-16)24(33)34)26-22(29-9-13-37-14-10-29)20(27-21)23(32)25-15-18(30)31/h3-6H,7-15H2,1-2H3,(H,25,32)(H,30,31)(H,33,34).
What are the key properties of 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid?
4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid has a molecular weight of 517.54 g/mol, XLogP of 0.59, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[bis(2-methoxyethyl)amino]-5-(carboxymethylcarbamoyl)-6-morpholin-4-ylpyrazin-2-yl]benzoic acid is sourced from PubChem (CID 70849817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).