1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid

C36H42FN7O9S — CID 162646935

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(CCCn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C36H42FN7O9S/c37-26-14-24-27(44(22-5-6-22)18-25(31(24)47)35(51)52)15-28(26)42-12-10-41(11-13-42)16-21-17-43(40-39-21)9-1-2-30(46)38-20-3-7-23(8-4-20)54-36-34(50)33(49)32(48)29(19-45)53-36/h3-4,7-8,14-15,17-18,22,29,32-34,36,45,48-50H,1-2,5-6,9-13,16,19H2,(H,38,46)(H,51,52)/t29-,32+,33+,34-,36+/m1/s1
InChIKeyPPEMZWOXYLXHRE-DBXCXBEDSA-N
MW767.84 g/mol
LogP1.40
Rot. Bonds13

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 162646935) has the molecular formula C36H42FN7O9S and a molecular weight of 767.84 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID162646935
Molecular FormulaC36H42FN7O9S
Molecular Weight767.84 g/mol
Exact Mass767.27
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(CCCn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C36H42FN7O9S/c37-26-14-24-27(44(22-5-6-22)18-25(31(24)47)35(51)52)15-28(26)42-12-10-41(11-13-42)16-21-17-43(40-39-21)9-1-2-30(46)38-20-3-7-23(8-4-20)54-36-34(50)33(49)32(48)29(19-45)53-36/h3-4,7-8,14-15,17-18,22,29,32-34,36,45,48-50H,1-2,5-6,9-13,16,19H2,(H,38,46)(H,51,52)/t29-,32+,33+,34-,36+/m1/s1
InChIKeyPPEMZWOXYLXHRE-DBXCXBEDSA-N
XLogP1.40
TPSA215.74 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.84
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[4-[3-[4-[4-[[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxyoxolane-2-carbonyl]amino]phenyl]triazol-1-yl]propyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46935301
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
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
1-cyclopropyl-7-[4-[12-[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-6-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]oxydodecyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid;hexahydrochloride
CID 162651948
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
7-[4-[[15-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]methoxy]-15-oxopentadecanoyl]oxymethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 57402622
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 15670687
7-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155805376
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 162646935) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(CCCn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is PPEMZWOXYLXHRE-DBXCXBEDSA-N. The full InChI is InChI=1S/C36H42FN7O9S/c37-26-14-24-27(44(22-5-6-22)18-25(31(24)47)35(51)52)15-28(26)42-12-10-41(11-13-42)16-21-17-43(40-39-21)9-1-2-30(46)38-20-3-7-23(8-4-20)54-36-34(50)33(49)32(48)29(19-45)53-36/h3-4,7-8,14-15,17-18,22,29,32-34,36,45,48-50H,1-2,5-6,9-13,16,19H2,(H,38,46)(H,51,52)/t29-,32+,33+,34-,36+/m1/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 767.84 g/mol, XLogP of 1.40, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[1-[4-oxo-4-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylanilino]butyl]triazol-4-yl]methyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 162646935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).