[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid

C81H112F3N11O30P4 — CID 160989562

IUPAC[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid
SMILESCCOP(=O)(OCC)C(NC(=O)COC(=O)c1cn(C2CC2)c2c(OC)c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c(F)cc2c1=O)P(=O)(OCC)OCC.COc1c(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12
InChIInChI=1S/C35H53FN4O13P2.C24H30FN3O6.C22H29FN4O11P2/c1-10-49-54(45,50-11-2)33(55(46,51-12-3)52-13-4)37-27(41)21-48-32(43)25-20-40(23-14-15-23)28-24(30(25)42)18-26(36)29(31(28)47-9)38-16-17-39(22(5)19-38)34(44)53-35(6,7)8;1-13-11-26(8-9-27(13)23(32)34-24(2,3)4)19-17(25)10-15-18(21(19)33-5)28(14-6-7-14)12-16(20(15)29)22(30)31;1-11-8-26(6-5-24-11)18-15(23)7-13-17(20(18)37-2)27(12-3-4-12)9-14(19(13)29)21(30)38-10-16(28)25-22(39(31,32)33)40(34,35)36/h18,20,22-23,33H,10-17,19,21H2,1-9H3,(H,37,41);10,12-14H,6-9,11H2,1-5H3,(H,30,31);7,9,11-12,22,24H,3-6,8,10H2,1-2H3,(H,25,28)(H2,31,32,33)(H2,34,35,36)
InChIKeyTULBVYPWWLFTMS-UHFFFAOYSA-N
MW1900.72 g/mol
LogP9.84
Rot. Bonds30

About [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid

[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 160989562) has the molecular formula C81H112F3N11O30P4 and a molecular weight of 1900.72 g/mol. Its IUPAC name is [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID160989562
Molecular FormulaC81H112F3N11O30P4
Molecular Weight1900.72 g/mol
Exact Mass1899.65
IUPAC Name[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid
SMILESCCOP(=O)(OCC)C(NC(=O)COC(=O)c1cn(C2CC2)c2c(OC)c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c(F)cc2c1=O)P(=O)(OCC)OCC.COc1c(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12
InChIInChI=1S/C35H53FN4O13P2.C24H30FN3O6.C22H29FN4O11P2/c1-10-49-54(45,50-11-2)33(55(46,51-12-3)52-13-4)37-27(41)21-48-32(43)25-20-40(23-14-15-23)28-24(30(25)42)18-26(36)29(31(28)47-9)38-16-17-39(22(5)19-38)34(44)53-35(6,7)8;1-13-11-26(8-9-27(13)23(32)34-24(2,3)4)19-17(25)10-15-18(21(19)33-5)28(14-6-7-14)12-16(20(15)29)22(30)31;1-11-8-26(6-5-24-11)18-15(23)7-13-17(20(18)37-2)27(12-3-4-12)9-14(19(13)29)21(30)38-10-16(28)25-22(39(31,32)33)40(34,35)36/h18,20,22-23,33H,10-17,19,21H2,1-9H3,(H,37,41);10,12-14H,6-9,11H2,1-5H3,(H,30,31);7,9,11-12,22,24H,3-6,8,10H2,1-2H3,(H,25,28)(H2,31,32,33)(H2,34,35,36)
InChIKeyTULBVYPWWLFTMS-UHFFFAOYSA-N
XLogP9.84
TPSA508.74 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001900.72
LogP ≤ 59.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid with MolForge

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Related Compounds

5-[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxy-2,2,4,4-tetramethylpentanoic acid
CID 144698372
7-[4-(2-amino-4-methylpentanoyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-2-oxoacetic acid;methyl 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;methyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 161186366
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
formyloxymethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 144698365
[4-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxy-1-dihydroxyphosphanylbutyl]phosphonous acid
CID 143406793
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 53232608
1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59845476
1-cyclopropyl-6,8-difluoro-7-[(3R)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 141479097
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
S-[2-(methylamino)-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbothioate
CID 89381313
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817

Frequently Asked Questions

What is the IUPAC name of [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid (CID 160989562) is [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid is CCOP(=O)(OCC)C(NC(=O)COC(=O)c1cn(C2CC2)c2c(OC)c(N3CCN(C(=O)OC(C)(C)C)C(C)C3)c(F)cc2c1=O)P(=O)(OCC)OCC.COc1c(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)OCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cn(C3CC3)c12.
What is the InChIKey of [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is TULBVYPWWLFTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53FN4O13P2.C24H30FN3O6.C22H29FN4O11P2/c1-10-49-54(45,50-11-2)33(55(46,51-12-3)52-13-4)37-27(41)21-48-32(43)25-20-40(23-14-15-23)28-24(30(25)42)18-26(36)29(31(28)47-9)38-16-17-39(22(5)19-38)34(44)53-35(6,7)8;1-13-11-26(8-9-27(13)23(32)34-24(2,3)4)19-17(25)10-15-18(21(19)33-5)28(14-6-7-14)12-16(20(15)29)22(30)31;1-11-8-26(6-5-24-11)18-15(23)7-13-17(20(18)37-2)27(12-3-4-12)9-14(19(13)29)21(30)38-10-16(28)25-22(39(31,32)33)40(34,35)36/h18,20,22-23,33H,10-17,19,21H2,1-9H3,(H,37,41);10,12-14H,6-9,11H2,1-5H3,(H,30,31);7,9,11-12,22,24H,3-6,8,10H2,1-2H3,(H,25,28)(H2,31,32,33)(H2,34,35,36).
What are the key properties of [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid?
[2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 1900.72 g/mol, XLogP of 9.84, 30 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(diethoxyphosphoryl)methylamino]-2-oxoethyl] 1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylate;1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;[[[2-[1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carbonyl]oxyacetyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 160989562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).