4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid

C14H21N3O5 — CID 54691724

IUPAC4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN1CCN(C(=O)CCCN2CC(C(=O)O)=C(O)C2=O)CC1
InChIInChI=1S/C14H21N3O5/c1-15-5-7-16(8-6-15)11(18)3-2-4-17-9-10(14(21)22)12(19)13(17)20/h19H,2-9H2,1H3,(H,21,22)
InChIKeyAJQVUHMAUXFSER-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.72
Rot. Bonds5

About 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid

4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691724) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691724
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESCN1CCN(C(=O)CCCN2CC(C(=O)O)=C(O)C2=O)CC1
InChIInChI=1S/C14H21N3O5/c1-15-5-7-16(8-6-15)11(18)3-2-4-17-9-10(14(21)22)12(19)13(17)20/h19H,2-9H2,1H3,(H,21,22)
InChIKeyAJQVUHMAUXFSER-UHFFFAOYSA-N
XLogP-0.72
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691724) is 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid is CN1CCN(C(=O)CCCN2CC(C(=O)O)=C(O)C2=O)CC1.
What is the InChIKey of 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is AJQVUHMAUXFSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-15-5-7-16(8-6-15)11(18)3-2-4-17-9-10(14(21)22)12(19)13(17)20/h19H,2-9H2,1H3,(H,21,22).
What are the key properties of 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid?
4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).