tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)

C90H145Cl3F2N6O39P6 — CID 161028509

IUPACtert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)
SMILESC=CC(=O)OC(C)(C)C.CCCC(CC)P(=O)(OCC)OCC.CCCP(=O)(OCC)OCC.CCOP(=O)(OCC)C(CC)CCCO.CCO[P+](=O)[O-].CCO[P+](=O)[O-].CCO[P+](=O)[O-].COc1c(N2CCN(C(=O)OCCl)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2CCN(C(=O)OCOC(=O)CCC(C=O)C=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(Cl)OCCl
InChIInChI=1S/C27H30FN3O10.C21H23ClFN3O6.C10H23O4P.C10H23O3P.C7H17O3P.C7H12O2.C2H2Cl2O2.3C2H5O3P/c1-15-10-29(7-8-30(15)27(38)41-14-40-21(34)6-3-16(12-32)13-33)23-20(28)9-18-22(25(23)39-2)31(17-4-5-17)11-19(24(18)35)26(36)37;1-11-8-24(5-6-25(11)21(30)32-10-22)17-15(23)7-13-16(19(17)31-2)26(12-3-4-12)9-14(18(13)27)20(28)29;1-4-10(8-7-9-11)15(12,13-5-2)14-6-3;1-5-9-10(6-2)14(11,12-7-3)13-8-4;1-4-7-11(8,9-5-2)10-6-3;1-5-6(8)9-7(2,3)4;3-1-6-2(4)5;3*1-2-5-6(3)4/h9,11-13,15-17H,3-8,10,14H2,1-2H3,(H,36,37);7,9,11-12H,3-6,8,10H2,1-2H3,(H,28,29);10-11H,4-9H2,1-3H3;10H,5-9H2,1-4H3;4-7H2,1-3H3;5H,1H2,2-4H3;1H2;3*2H2,1H3
InChIKeyTZHNWTZOHUYSQH-UHFFFAOYSA-N
MW2265.35 g/mol
LogP17.64
Rot. Bonds47

About tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)

tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium) (PubChem CID 161028509) has the molecular formula C90H145Cl3F2N6O39P6 and a molecular weight of 2265.35 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium).

Molecular Properties

Compound Nametert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)
PubChem CID161028509
Molecular FormulaC90H145Cl3F2N6O39P6
Molecular Weight2265.35 g/mol
Exact Mass2262.70
IUPAC Nametert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)
SMILESC=CC(=O)OC(C)(C)C.CCCC(CC)P(=O)(OCC)OCC.CCCP(=O)(OCC)OCC.CCOP(=O)(OCC)C(CC)CCCO.CCO[P+](=O)[O-].CCO[P+](=O)[O-].CCO[P+](=O)[O-].COc1c(N2CCN(C(=O)OCCl)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2CCN(C(=O)OCOC(=O)CCC(C=O)C=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(Cl)OCCl
InChIInChI=1S/C27H30FN3O10.C21H23ClFN3O6.C10H23O4P.C10H23O3P.C7H17O3P.C7H12O2.C2H2Cl2O2.3C2H5O3P/c1-15-10-29(7-8-30(15)27(38)41-14-40-21(34)6-3-16(12-32)13-33)23-20(28)9-18-22(25(23)39-2)31(17-4-5-17)11-19(24(18)35)26(36)37;1-11-8-24(5-6-25(11)21(30)32-10-22)17-15(23)7-13-16(19(17)31-2)26(12-3-4-12)9-14(18(13)27)20(28)29;1-4-10(8-7-9-11)15(12,13-5-2)14-6-3;1-5-9-10(6-2)14(11,12-7-3)13-8-4;1-4-7-11(8,9-5-2)10-6-3;1-5-6(8)9-7(2,3)4;3-1-6-2(4)5;3*1-2-5-6(3)4/h9,11-13,15-17H,3-8,10,14H2,1-2H3,(H,36,37);7,9,11-12H,3-6,8,10H2,1-2H3,(H,28,29);10-11H,4-9H2,1-3H3;10H,5-9H2,1-4H3;4-7H2,1-3H3;5H,1H2,2-4H3;1H2;3*2H2,1H3
InChIKeyTZHNWTZOHUYSQH-UHFFFAOYSA-N
XLogP17.64
TPSA590.56 Ų
H-Bond Donors3
H-Bond Acceptors41
Rotatable Bonds47
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002265.35
LogP ≤ 517.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium) with MolForge

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Related Compounds

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-fluoro-7-[4-[[4-[3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]propoxy]-4-oxobutanoyl]oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 90387163
[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
1-cyclopropyl-7-[4-[1-(5-dipropoxyphosphoryl-5-phosphorosopentanoyl)oxyethoxycarbonyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;formaldehyde
CID 90746107
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
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
1-O-tert-butyl 4-O-[[4-(1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)-2-methylpiperazine-1-carbonyl]oxymethyl] 2-[4-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]butanoylamino]butanedioate
CID 154465646
1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethoxyphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 25138732
1-cyclopropyl-7-[4-[3-[5-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]-2-diethylphosphoryloxyphenyl]-3-methylbutanoyl]-3-methylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 86624893
1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439
1-cyclopropyl-7-(4-dimethoxyphosphoryl-3-methylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58600511
1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 157223847

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)?
The IUPAC name of tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium) (CID 161028509) is tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium).
What is the SMILES notation for tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)?
The canonical SMILES for tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium) is C=CC(=O)OC(C)(C)C.CCCC(CC)P(=O)(OCC)OCC.CCCP(=O)(OCC)OCC.CCOP(=O)(OCC)C(CC)CCCO.CCO[P+](=O)[O-].CCO[P+](=O)[O-].CCO[P+](=O)[O-].COc1c(N2CCN(C(=O)OCCl)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.COc1c(N2CCN(C(=O)OCOC(=O)CCC(C=O)C=O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O=C(Cl)OCCl.
What is the InChIKey of tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)?
The InChIKey is TZHNWTZOHUYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O10.C21H23ClFN3O6.C10H23O4P.C10H23O3P.C7H17O3P.C7H12O2.C2H2Cl2O2.3C2H5O3P/c1-15-10-29(7-8-30(15)27(38)41-14-40-21(34)6-3-16(12-32)13-33)23-20(28)9-18-22(25(23)39-2)31(17-4-5-17)11-19(24(18)35)26(36)37;1-11-8-24(5-6-25(11)21(30)32-10-22)17-15(23)7-13-16(19(17)31-2)26(12-3-4-12)9-14(18(13)27)20(28)29;1-4-10(8-7-9-11)15(12,13-5-2)14-6-3;1-5-9-10(6-2)14(11,12-7-3)13-8-4;1-4-7-11(8,9-5-2)10-6-3;1-5-6(8)9-7(2,3)4;3-1-6-2(4)5;3*1-2-5-6(3)4/h9,11-13,15-17H,3-8,10,14H2,1-2H3,(H,36,37);7,9,11-12H,3-6,8,10H2,1-2H3,(H,28,29);10-11H,4-9H2,1-3H3;10H,5-9H2,1-4H3;4-7H2,1-3H3;5H,1H2,2-4H3;1H2;3*2H2,1H3.
What are the key properties of tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium)?
tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium) has a molecular weight of 2265.35 g/mol, XLogP of 17.64, 47 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;7-[4-(chloromethoxycarbonyl)-3-methylpiperazin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;chloromethyl carbonochloridate;1-cyclopropyl-6-fluoro-7-[4-[(4-formyl-5-oxopentanoyl)oxymethoxycarbonyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;3-diethoxyphosphorylhexane;4-diethoxyphosphorylhexan-1-ol;1-diethoxyphosphorylpropane;tris(ethoxy-oxido-oxophosphanium) is sourced from PubChem (CID 161028509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).