5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid

C19H22N2O6 — CID 74235412

IUPAC5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(CN2CCNC(=O)C2C)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H22N2O6/c1-12-18(22)20-7-8-21(12)10-13-3-5-15(17(9-13)25-2)26-11-14-4-6-16(27-14)19(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVWCMBTUXTUNKBI-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.89
Rot. Bonds7

About 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 74235412) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID74235412
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(CN2CCNC(=O)C2C)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H22N2O6/c1-12-18(22)20-7-8-21(12)10-13-3-5-15(17(9-13)25-2)26-11-14-4-6-16(27-14)19(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyVWCMBTUXTUNKBI-UHFFFAOYSA-N
XLogP1.89
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 74235412) is 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(CN2CCNC(=O)C2C)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is VWCMBTUXTUNKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12-18(22)20-7-8-21(12)10-13-3-5-15(17(9-13)25-2)26-11-14-4-6-16(27-14)19(23)24/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 74235412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).