tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C32H36FK4N3O12P2 — CID 25139211

IUPACtetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CCC(=O)c3ccc(OCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[K+].[K+].[K+].[K+]
InChIInChI=1S/C32H40FN3O12P2.4K/c1-19-17-35(29-25(33)16-23-28(31(29)47-2)36(21-7-8-21)18-24(30(23)38)32(39)40)14-13-34(19)12-11-26(37)20-5-9-22(10-6-20)48-15-3-4-27(49(41,42)43)50(44,45)46;;;;/h5-6,9-10,16,18-19,21,27H,3-4,7-8,11-15,17H2,1-2H3,(H,39,40)(H2,41,42,43)(H2,44,45,46);;;;/q;4*+1/p-4
InChIKeyAYMBKKJAYVBLIZ-UHFFFAOYSA-J
MW891.99 g/mol
LogP-10.71
Rot. Bonds15

About tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 25139211) has the molecular formula C32H36FK4N3O12P2 and a molecular weight of 891.99 g/mol. Its IUPAC name is tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Nametetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID25139211
Molecular FormulaC32H36FK4N3O12P2
Molecular Weight891.99 g/mol
Exact Mass891.03
IUPAC Nametetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(CCC(=O)c3ccc(OCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[K+].[K+].[K+].[K+]
InChIInChI=1S/C32H40FN3O12P2.4K/c1-19-17-35(29-25(33)16-23-28(31(29)47-2)36(21-7-8-21)18-24(30(23)38)32(39)40)14-13-34(19)12-11-26(37)20-5-9-22(10-6-20)48-15-3-4-27(49(41,42)43)50(44,45)46;;;;/h5-6,9-10,16,18-19,21,27H,3-4,7-8,11-15,17H2,1-2H3,(H,39,40)(H2,41,42,43)(H2,44,45,46);;;;/q;4*+1/p-4
InChIKeyAYMBKKJAYVBLIZ-UHFFFAOYSA-J
XLogP-10.71
TPSA227.69 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.99
LogP ≤ 5-10.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187243
1-cyclopropyl-7-(4-dimethoxyphosphoryl-3-methylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58600511
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 73335263
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 157223847
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59845476
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 25139211) is tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(CCC(=O)c3ccc(OCCCC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AYMBKKJAYVBLIZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H40FN3O12P2.4K/c1-19-17-35(29-25(33)16-23-28(31(29)47-2)36(21-7-8-21)18-24(30(23)38)32(39)40)14-13-34(19)12-11-26(37)20-5-9-22(10-6-20)48-15-3-4-27(49(41,42)43)50(44,45)46;;;;/h5-6,9-10,16,18-19,21,27H,3-4,7-8,11-15,17H2,1-2H3,(H,39,40)(H2,41,42,43)(H2,44,45,46);;;;/q;4*+1/p-4.
What are the key properties of tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 891.99 g/mol, XLogP of -10.71, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;1-cyclopropyl-7-[4-[3-[4-(4,4-diphosphonatobutoxy)phenyl]-3-oxopropyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25139211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).