1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid

C25H25F2N5O4 — CID 134811935

IUPAC1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid
SMILESCC1CN(c2c(F)c(NC(=O)c3cccnc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1
InChIInChI=1S/C25H25F2N5O4/c1-12-9-31(10-13(2)29-12)22-18(26)20(30-24(34)14-4-3-7-28-8-14)17-21(19(22)27)32(15-5-6-15)11-16(23(17)33)25(35)36/h3-4,7-8,11-13,15,29H,5-6,9-10H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyNFOMTOPVUAULSX-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.15
Rot. Bonds5

About 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid

1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid (PubChem CID 134811935) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid
PubChem CID134811935
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid
SMILESCC1CN(c2c(F)c(NC(=O)c3cccnc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1
InChIInChI=1S/C25H25F2N5O4/c1-12-9-31(10-13(2)29-12)22-18(26)20(30-24(34)14-4-3-7-28-8-14)17-21(19(22)27)32(15-5-6-15)11-16(23(17)33)25(35)36/h3-4,7-8,11-13,15,29H,5-6,9-10H2,1-2H3,(H,30,34)(H,35,36)
InChIKeyNFOMTOPVUAULSX-UHFFFAOYSA-N
XLogP3.15
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid with MolForge

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Related Compounds

5-amino-1-cyclopropyl-7-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 1398733
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-(18F)fluoro-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11618070
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 10000645
1-cyclopropyl-6,8-difluoro-5-hydrazinyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15378545
5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylate;bis(1,10-phenanthroline);ruthenium(3+);dichloride
CID 46865749
5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 88502547
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626
7-(3-amino-4-methylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 14651207
5-amino-1-cyclopropyl-6,8-difluoro-7-[(3R,5S)-4-[hydroxy(methoxy)phosphoryl]-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 58600383
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
7-[(3aS,4S,7aR)-4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14988953
5-amino-1-cyclopropyl-6-fluoro-8-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10571433

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid (CID 134811935) is 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid is CC1CN(c2c(F)c(NC(=O)c3cccnc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1.
What is the InChIKey of 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid?
The InChIKey is NFOMTOPVUAULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-12-9-31(10-13(2)29-12)22-18(26)20(30-24(34)14-4-3-7-28-8-14)17-21(19(22)27)32(15-5-6-15)11-16(23(17)33)25(35)36/h3-4,7-8,11-13,15,29H,5-6,9-10H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid?
1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid has a molecular weight of 497.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-4-oxo-5-(pyridine-3-carbonylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 134811935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).