1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C24H31FN8O3 — CID 142119062

IUPAC1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILES[H]/N=C(/N=C(\N)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N1CCN(C)CC1
InChIInChI=1S/C24H31FN8O3/c1-29-4-6-31(7-5-29)23(26)28-24(27)32-10-8-30(9-11-32)20-13-19-16(12-18(20)25)21(34)17(22(35)36)14-33(19)15-2-3-15/h12-15H,2-11H2,1H3,(H,35,36)(H3,26,27,28)
InChIKeyAJHKOMXGRMMITM-UHFFFAOYSA-N
MW498.56 g/mol
LogP0.79
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 142119062) has the molecular formula C24H31FN8O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID142119062
Molecular FormulaC24H31FN8O3
Molecular Weight498.56 g/mol
Exact Mass498.25
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILES[H]/N=C(/N=C(\N)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N1CCN(C)CC1
InChIInChI=1S/C24H31FN8O3/c1-29-4-6-31(7-5-29)23(26)28-24(27)32-10-8-30(9-11-32)20-13-19-16(12-18(20)25)21(34)17(22(35)36)14-33(19)15-2-3-15/h12-15H,2-11H2,1H3,(H,35,36)(H3,26,27,28)
InChIKeyAJHKOMXGRMMITM-UHFFFAOYSA-N
XLogP0.79
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(N'-methylcarbamimidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119036
7-[4-[(NZ)-N-[amino-[4-[(Z)-N'-[4-(1-ethyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 20631389
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
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-7-(2,4-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70465872
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-[N'-[N'-[4-[4-[[amino-[[amino-[4-(1-cyclopropyl-6-fluoro-3-methyl-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]phenyl]sulfonylphenyl]carbamimidoyl]carbamimidoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;7-[4-[N-[amino-[4-[N'-[4-[8-(2,4-difluorophenyl)-3-fluoro-6-methyl-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboximidoyl]carbamimidoyl]piperazin-1-yl]methylidene]carbamimidoyl]piperazin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 91090260
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enedioic acid
CID 54159411
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
6-[[amino-[(E)-[amino-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methylidene]amino]methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 20631440

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 142119062) is 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is [H]/N=C(/N=C(\N)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N1CCN(C)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AJHKOMXGRMMITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN8O3/c1-29-4-6-31(7-5-29)23(26)28-24(27)32-10-8-30(9-11-32)20-13-19-16(12-18(20)25)21(34)17(22(35)36)14-33(19)15-2-3-15/h12-15H,2-11H2,1H3,(H,35,36)(H3,26,27,28).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 498.56 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(4-methylpiperazine-1-carboximidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142119062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).