2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride

C27H29ClFN5O5 — CID 56925531

IUPAC2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1/C=N\NC(=O)c1cn(C2CC2)c2cc(N3CCN(CCO)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H28FN5O5.ClH/c28-22-13-20-23(14-24(22)32-9-7-31(8-10-32)11-12-34)33(18-5-6-18)16-21(25(20)35)26(36)30-29-15-17-3-1-2-4-19(17)27(37)38;/h1-4,13-16,18,34H,5-12H2,(H,30,36)(H,37,38);1H/b29-15-;
InChIKeyNKCCMUZQRRCVNH-MVOYQXIOSA-N
MW558.01 g/mol
LogP2.47
Rot. Bonds8

About 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride

2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride (PubChem CID 56925531) has the molecular formula C27H29ClFN5O5 and a molecular weight of 558.01 g/mol. Its IUPAC name is 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride
PubChem CID56925531
Molecular FormulaC27H29ClFN5O5
Molecular Weight558.01 g/mol
Exact Mass557.18
IUPAC Name2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccccc1/C=N\NC(=O)c1cn(C2CC2)c2cc(N3CCN(CCO)CC3)c(F)cc2c1=O
InChIInChI=1S/C27H28FN5O5.ClH/c28-22-13-20-23(14-24(22)32-9-7-31(8-10-32)11-12-34)33(18-5-6-18)16-21(25(20)35)26(36)30-29-15-17-3-1-2-4-19(17)27(37)38;/h1-4,13-16,18,34H,5-12H2,(H,30,36)(H,37,38);1H/b29-15-;
InChIKeyNKCCMUZQRRCVNH-MVOYQXIOSA-N
XLogP2.47
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.01
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

2-[(Z)-[[1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 56925433
2-[(Z)-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 56926767
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
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
7-[4-(4-azidobutyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 42625890
7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 171348772
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-[(2-fluorophenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 46861235
1-cyclopropyl-7-[4-[(2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 6477187
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
7-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 127027191
1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride?
The IUPAC name of 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride (CID 56925531) is 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccccc1/C=N\NC(=O)c1cn(C2CC2)c2cc(N3CCN(CCO)CC3)c(F)cc2c1=O.
What is the InChIKey of 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride?
The InChIKey is NKCCMUZQRRCVNH-MVOYQXIOSA-N. The full InChI is InChI=1S/C27H28FN5O5.ClH/c28-22-13-20-23(14-24(22)32-9-7-31(8-10-32)11-12-34)33(18-5-6-18)16-21(25(20)35)26(36)30-29-15-17-3-1-2-4-19(17)27(37)38;/h1-4,13-16,18,34H,5-12H2,(H,30,36)(H,37,38);1H/b29-15-;.
What are the key properties of 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride?
2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride has a molecular weight of 558.01 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[1-cyclopropyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carbonyl]hydrazinylidene]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 56925531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).