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

C47H83Cl6FN8O12 — CID 162651948

IUPAC1-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
SMILESCl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIInChI=1S/C47H77FN8O12.6ClH/c48-29-19-27-33(56(26-11-12-26)24-28(39(27)59)45(62)63)22-34(29)55-16-14-54(15-17-55)13-9-7-5-3-1-2-4-6-8-10-18-64-44-42(67-46-32(52)21-35(58)36(23-49)65-46)30(50)20-31(51)43(44)68-47-41(61)38(53)40(60)37(25-57)66-47;;;;;;/h19,22,24,26,30-32,35-38,40-44,46-47,57-58,60-61H,1-18,20-21,23,25,49-53H2,(H,62,63);6*1H/t30-,31+,32+,35-,36+,37+,38-,40+,41+,42+,43-,44-,46+,47+;;;;;;/m0....../s1
InChIKeyREUQCJSJURTRGK-FYKWCOFSSA-N
MW1183.94 g/mol
LogP2.47
Rot. Bonds23

About 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

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 (PubChem CID 162651948) has the molecular formula C47H83Cl6FN8O12 and a molecular weight of 1183.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162651948
Molecular FormulaC47H83Cl6FN8O12
Molecular Weight1183.94 g/mol
Exact Mass1180.42
IUPAC Name1-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
SMILESCl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
InChIInChI=1S/C47H77FN8O12.6ClH/c48-29-19-27-33(56(26-11-12-26)24-28(39(27)59)45(62)63)22-34(29)55-16-14-54(15-17-55)13-9-7-5-3-1-2-4-6-8-10-18-64-44-42(67-46-32(52)21-35(58)36(23-49)65-46)30(50)20-31(51)43(44)68-47-41(61)38(53)40(60)37(25-57)66-47;;;;;;/h19,22,24,26,30-32,35-38,40-44,46-47,57-58,60-61H,1-18,20-21,23,25,49-53H2,(H,62,63);6*1H/t30-,31+,32+,35-,36+,37+,38-,40+,41+,42+,43-,44-,46+,47+;;;;;;/m0....../s1
InChIKeyREUQCJSJURTRGK-FYKWCOFSSA-N
XLogP2.47
TPSA322.95 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.94
LogP ≤ 52.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 69121684
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 174848786
7-[4-[2-[4-[[(2R,3S,4R)-3-[(2R,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-hydroxyoxolan-2-yl]methoxymethyl]triazol-1-yl]ethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 42636893
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
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 174660664
(2S,3R,4S,5S,6R)-4-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 101229113
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-(2-piperazin-1-ylethoxy)cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 11017303
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
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)
CID 155524631
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]-2-hydroxypropyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46935335
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 155524632
4-[2-[(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]oxyethyl]piperazine-1-carboximidamide
CID 10963171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.Cl.Cl.Cl.Cl.Cl.NC[C@H]1O[C@H](O[C@H]2[C@H](OCCCCCCCCCCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is REUQCJSJURTRGK-FYKWCOFSSA-N. The full InChI is InChI=1S/C47H77FN8O12.6ClH/c48-29-19-27-33(56(26-11-12-26)24-28(39(27)59)45(62)63)22-34(29)55-16-14-54(15-17-55)13-9-7-5-3-1-2-4-6-8-10-18-64-44-42(67-46-32(52)21-35(58)36(23-49)65-46)30(50)20-31(51)43(44)68-47-41(61)38(53)40(60)37(25-57)66-47;;;;;;/h19,22,24,26,30-32,35-38,40-44,46-47,57-58,60-61H,1-18,20-21,23,25,49-53H2,(H,62,63);6*1H/t30-,31+,32+,35-,36+,37+,38-,40+,41+,42+,43-,44-,46+,47+;;;;;;/m0....../s1.
What are the key properties of 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?
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 has a molecular weight of 1183.94 g/mol, XLogP of 2.47, 23 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162651948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).