ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

C35H54FN3O3 — CID 118588725

IUPACethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC)cn3C2CC2)CC1
InChIInChI=1S/C35H54FN3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-37-21-23-38(24-22-37)33-26-32-29(25-31(33)36)34(40)30(35(41)42-4-2)27-39(32)28-18-19-28/h25-28H,3-24H2,1-2H3
InChIKeyZLXPQFAITOTZFX-UHFFFAOYSA-N
MW583.83 g/mol
LogP8.26
Rot. Bonds19

About ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 118588725) has the molecular formula C35H54FN3O3 and a molecular weight of 583.83 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
PubChem CID118588725
Molecular FormulaC35H54FN3O3
Molecular Weight583.83 g/mol
Exact Mass583.41
IUPAC Nameethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC)cn3C2CC2)CC1
InChIInChI=1S/C35H54FN3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-37-21-23-38(24-22-37)33-26-32-29(25-31(33)36)34(40)30(35(41)42-4-2)27-39(32)28-18-19-28/h25-28H,3-24H2,1-2H3
InChIKeyZLXPQFAITOTZFX-UHFFFAOYSA-N
XLogP8.26
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13337935
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
ethyl 1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10416922
(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
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
cyanomethyl 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 7762016
7-[4-(4-azidobutyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 42625890
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-N-methoxy-N-methyl-4-oxoquinoline-3-carboxamide
CID 176957523
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxo-N-propan-2-ylquinoline-3-carboxamide
CID 46861228
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate (CID 118588725) is ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is CCCCCCCCCCCCCCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCC)cn3C2CC2)CC1.
What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is ZLXPQFAITOTZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54FN3O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-37-21-23-38(24-22-37)33-26-32-29(25-31(33)36)34(40)30(35(41)42-4-2)27-39(32)28-18-19-28/h25-28H,3-24H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 583.83 g/mol, XLogP of 8.26, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118588725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).