6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

C28H30N8O3 — CID 3012852

IUPAC6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESNc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C28H30N8O3/c29-22-17-20-23(18-24(22)32-9-11-33(12-10-32)25-5-1-3-7-30-25)36(19-21(27(20)37)28(38)39)35-15-13-34(14-16-35)26-6-2-4-8-31-26/h1-8,17-19H,9-16,29H2,(H,38,39)
InChIKeyIKCGFUNPARXQEN-UHFFFAOYSA-N
MW526.60 g/mol
LogP1.86
Rot. Bonds5

About 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (PubChem CID 3012852) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
PubChem CID3012852
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
SMILESNc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C28H30N8O3/c29-22-17-20-23(18-24(22)32-9-11-33(12-10-32)25-5-1-3-7-30-25)36(19-21(27(20)37)28(38)39)35-15-13-34(14-16-35)26-6-2-4-8-31-26/h1-8,17-19H,9-16,29H2,(H,38,39)
InChIKeyIKCGFUNPARXQEN-UHFFFAOYSA-N
XLogP1.86
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-Ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 461335
6-Fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 463720
6-Amino-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 481127
5-Amino-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-[2-(2-pyridylamino)ethylamino]quinoline-3-carboxylic acid
CID 24752946
5-Amino-1-cyclopropyl-6,8-difluoro-7-[2-(2-pyridylamino)ethylamino]-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
CID 24753198
5-Amino-1-cyclopentyl-6,8-difluoro-4-oxo-7-[2-(pyridin-2-ylamino)ethylamino]quinoline-3-carboxylic acid
CID 24753849
6-Amino-7-fluoro-4-oxo-8-[2-(pyridin-2-ylamino)ethylamino]spiro[1,10-diazatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
CID 25253980
8-(Difluoromethyl)-6-fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 462156
8-(Difluoromethyl)-1-ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 462157
6-Amino-1-cyclopropyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 481124
6-Amino-1-tert-butyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 460146
1-Cyclopropyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 481131

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (CID 3012852) is 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is Nc1cc2c(=O)c(C(=O)O)cn(N3CCN(c4ccccn4)CC3)c2cc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is IKCGFUNPARXQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c29-22-17-20-23(18-24(22)32-9-11-33(12-10-32)25-5-1-3-7-30-25)36(19-21(27(20)37)28(38)39)35-15-13-34(14-16-35)26-6-2-4-8-31-26/h1-8,17-19H,9-16,29H2,(H,38,39).
What are the key properties of 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid?
6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 526.60 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-oxo-1,7-bis(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 3012852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).