ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C29H36FN3O5S — CID 171828825

IUPACethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(-c3cc(C)c(S(=O)(=O)NCCCCCCN)c(C)c3)c(F)cc2c1=O
InChIInChI=1S/C29H36FN3O5S/c1-4-38-29(35)24-17-33(21-9-10-21)26-16-22(25(30)15-23(26)27(24)34)20-13-18(2)28(19(3)14-20)39(36,37)32-12-8-6-5-7-11-31/h13-17,21,32H,4-12,31H2,1-3H3
InChIKeyNKICGDQMFYEKRX-UHFFFAOYSA-N
MW557.69 g/mol
LogP4.73
Rot. Bonds12

About ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 171828825) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID171828825
Molecular FormulaC29H36FN3O5S
Molecular Weight557.69 g/mol
Exact Mass557.24
IUPAC Nameethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2cc(-c3cc(C)c(S(=O)(=O)NCCCCCCN)c(C)c3)c(F)cc2c1=O
InChIInChI=1S/C29H36FN3O5S/c1-4-38-29(35)24-17-33(21-9-10-21)26-16-22(25(30)15-23(26)27(24)34)20-13-18(2)28(19(3)14-20)39(36,37)32-12-8-6-5-7-11-31/h13-17,21,32H,4-12,31H2,1-3H3
InChIKeyNKICGDQMFYEKRX-UHFFFAOYSA-N
XLogP4.73
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
1-cyclopropyl-6-fluoro-7-[6-(heptylsulfamoyl)-3-pyridinyl]-4-oxoquinoline-3-carboxylic acid
CID 174359039
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14422910
7-[2-(aminomethyl)-6-methyl-4-pyridinyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15030325
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 1-cyclopropyl-6-fluoro-7-[3-[methoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]-4-oxoquinoline-3-carboxylate
CID 10480641
2-ethoxyethyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 154631855

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 171828825) is ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2cc(-c3cc(C)c(S(=O)(=O)NCCCCCCN)c(C)c3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is NKICGDQMFYEKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-4-38-29(35)24-17-33(21-9-10-21)26-16-22(25(30)15-23(26)27(24)34)20-13-18(2)28(19(3)14-20)39(36,37)32-12-8-6-5-7-11-31/h13-17,21,32H,4-12,31H2,1-3H3.
What are the key properties of ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 557.69 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(6-aminohexylsulfamoyl)-3,5-dimethylphenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 171828825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).