7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

C79H126F2N16O26 — CID 162038529

About 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 162038529) has the molecular formula C79H126F2N16O26 and a molecular weight of 1753.96 g/mol. Its IUPAC name is 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 162038529
• Molecular Formula: C79H126F2N16O26
• Molecular Weight: 1753.96 g/mol
• Exact Mass: 1752.90
• IUPAC Name: 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCN(COC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H](N)C[C@H]4N)[C@H](O)[C@@H](N)[C@@H]3O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)O)c(C)n(C3CC3)c12.COc1c(N2CCNC(C)C2)c(F)c(C)c2c(=O)c(C(=O)O)c(C)n(C3CC3)c12.NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
• InChI: InChI=1S/C40H63FN8O13.C21H26FN3O4.C18H37N5O9/c1-15-12-47(30-27(41)16(2)25-29(37(30)57-4)49(18-5-6-18)17(3)26(32(25)52)38(55)56)7-8-48(15)14-58-13-24-31(51)28(46)33(53)40(60-24)62-36-20(44)9-19(43)35(34(36)54)61-39-21(45)10-22(50)23(11-42)59-39;1-10-9-24(8-7-23-10)18-16(22)11(2)14-17(20(18)29-4)25(13-5-6-13)12(3)15(19(14)26)21(27)28;19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h15,18-24,28,31,33-36,39-40,50-51,53-54H,5-14,42-46H2,1-4H3,(H,55,56);10,13,23H,5-9H2,1-4H3,(H,27,28);5-18,24-28H,1-4,19-23H2/t15?,19-,20+,21+,22-,23+,24+,28-,31+,33+,34-,35+,36-,39+,40+;;5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15?,16-,17+,18+/m0.0/s1
• InChIKey: YWYRCMGZHCOSLY-JUVDPQSRSA-N
• XLogP: -6.69
• TPSA: 684.15 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 40
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.96
LogP ≤ 5	-6.69
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (CID 162038529) is 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(COC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5O[C@H](CN)[C@@H](O)C[C@H]5N)[C@@H](N)C[C@H]4N)[C@H](O)[C@@H](N)[C@@H]3O)C(C)C2)c(F)c(C)c2c(=O)c(C(=O)O)c(C)n(C3CC3)c12.COc1c(N2CCNC(C)C2)c(F)c(C)c2c(=O)c(C(=O)O)c(C)n(C3CC3)c12.NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O.

What is the InChIKey of 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YWYRCMGZHCOSLY-JUVDPQSRSA-N. The full InChI is InChI=1S/C40H63FN8O13.C21H26FN3O4.C18H37N5O9/c1-15-12-47(30-27(41)16(2)25-29(37(30)57-4)49(18-5-6-18)17(3)26(32(25)52)38(55)56)7-8-48(15)14-58-13-24-31(51)28(46)33(53)40(60-24)62-36-20(44)9-19(43)35(34(36)54)61-39-21(45)10-22(50)23(11-42)59-39;1-10-9-24(8-7-23-10)18-16(22)11(2)14-17(20(18)29-4)25(13-5-6-13)12(3)15(19(14)26)21(27)28;19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h15,18-24,28,31,33-36,39-40,50-51,53-54H,5-14,42-46H2,1-4H3,(H,55,56);10,13,23H,5-9H2,1-4H3,(H,27,28);5-18,24-28H,1-4,19-23H2/t15?,19-,20+,21+,22-,23+,24+,28-,31+,33+,34-,35+,36-,39+,40+;;5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15?,16-,17+,18+/m0.0/s1.

What are the key properties of 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid?

7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1753.96 g/mol, XLogP of -6.69, 23 rotatable bonds, 22 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[(2R,3S,4S,5R,6S)-4-amino-6-[(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-3,5-dihydroxyoxan-2-yl]methoxymethyl]-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,5-dimethyl-4-oxoquinoline-3-carboxylic acid;(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-8-methoxy-2,5-dimethyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 162038529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).