1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid

C21H26FN3O6 — CID 21274482

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C(O)CC(O)CO)CC3)c(F)cc2c1=O
InChIInChI=1S/C21H26FN3O6/c22-16-8-14-17(25(12-1-2-12)10-15(20(14)29)21(30)31)9-18(16)23-3-5-24(6-4-23)19(28)7-13(27)11-26/h8-10,12-13,19,26-28H,1-7,11H2,(H,30,31)
InChIKeyVQARDUXTVPPEQQ-UHFFFAOYSA-N
MW435.45 g/mol
LogP0.36
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 21274482) has the molecular formula C21H26FN3O6 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID21274482
Molecular FormulaC21H26FN3O6
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C(O)CC(O)CO)CC3)c(F)cc2c1=O
InChIInChI=1S/C21H26FN3O6/c22-16-8-14-17(25(12-1-2-12)10-15(20(14)29)21(30)31)9-18(16)23-3-5-24(6-4-23)19(28)7-13(27)11-26/h8-10,12-13,19,26-28H,1-7,11H2,(H,30,31)
InChIKeyVQARDUXTVPPEQQ-UHFFFAOYSA-N
XLogP0.36
TPSA126.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11828239
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 15670687
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 14072056
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid (CID 21274482) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(O)CC(O)CO)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is VQARDUXTVPPEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O6/c22-16-8-14-17(25(12-1-2-12)10-15(20(14)29)21(30)31)9-18(16)23-3-5-24(6-4-23)19(28)7-13(27)11-26/h8-10,12-13,19,26-28H,1-7,11H2,(H,30,31).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 435.45 g/mol, XLogP of 0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(1,3,4-trihydroxybutyl)piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 21274482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).