2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid

C22H28N4O5 — CID 46326967

IUPAC2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid
SMILESCCCCC(=O)Nc1ccc2nc(N3CCN(C(=O)OCC)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H28N4O5/c1-3-5-6-20(27)23-15-7-8-18-16(13-15)17(21(28)29)14-19(24-18)25-9-11-26(12-10-25)22(30)31-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyKMTGHCICDKSKDY-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.34
Rot. Bonds7

About 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid

2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid (PubChem CID 46326967) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid
PubChem CID46326967
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid
SMILESCCCCC(=O)Nc1ccc2nc(N3CCN(C(=O)OCC)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H28N4O5/c1-3-5-6-20(27)23-15-7-8-18-16(13-15)17(21(28)29)14-19(24-18)25-9-11-26(12-10-25)22(30)31-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyKMTGHCICDKSKDY-UHFFFAOYSA-N
XLogP3.34
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid (CID 46326967) is 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid is CCCCC(=O)Nc1ccc2nc(N3CCN(C(=O)OCC)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid?
The InChIKey is KMTGHCICDKSKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-3-5-6-20(27)23-15-7-8-18-16(13-15)17(21(28)29)14-19(24-18)25-9-11-26(12-10-25)22(30)31-4-2/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid?
2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylpiperazin-1-yl)-6-(pentanoylamino)quinoline-4-carboxylic acid is sourced from PubChem (CID 46326967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).