6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

C28H29FN4O3 — CID 142486664

IUPAC6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(-n5cccc5)cc4)CC3)cc21
InChIInChI=1S/C28H29FN4O3/c1-19(2)33-18-23(28(35)36)27(34)22-15-24(29)26(16-25(22)33)32-13-11-30(12-14-32)17-20-5-7-21(8-6-20)31-9-3-4-10-31/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,35,36)
InChIKeyGHIARCCZEHMYTJ-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.53
Rot. Bonds6

About 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid

6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 142486664) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID142486664
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(-n5cccc5)cc4)CC3)cc21
InChIInChI=1S/C28H29FN4O3/c1-19(2)33-18-23(28(35)36)27(34)22-15-24(29)26(16-25(22)33)32-13-11-30(12-14-32)17-20-5-7-21(8-6-20)31-9-3-4-10-31/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,35,36)
InChIKeyGHIARCCZEHMYTJ-UHFFFAOYSA-N
XLogP4.53
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-6-fluoro-7-[4-[(4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486523
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carbaldehyde;methanol
CID 142486806
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
6-fluoro-1-[4-(imidazol-1-ylmethyl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 67695455
6-fluoro-1-[(1R)-1-methoxypropyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 124926871
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride
CID 137353046
6-fluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 10550743
6-fluoro-1-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 15712690
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 142486664) is 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is CC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(-n5cccc5)cc4)CC3)cc21.
What is the InChIKey of 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is GHIARCCZEHMYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-19(2)33-18-23(28(35)36)27(34)22-15-24(29)26(16-25(22)33)32-13-11-30(12-14-32)17-20-5-7-21(8-6-20)31-9-3-4-10-31/h3-10,15-16,18-19H,11-14,17H2,1-2H3,(H,35,36).
What are the key properties of 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-oxo-1-propan-2-yl-7-[4-[(4-pyrrol-1-ylphenyl)methyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 142486664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).