ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate

C21H24FN3O2 — CID 133453618

IUPACethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate
SMILESC#CCCN1CCN(c2c(C(=O)OCC)cnc3c(C)cc(F)cc23)CC1
InChIInChI=1S/C21H24FN3O2/c1-4-6-7-24-8-10-25(11-9-24)20-17-13-16(22)12-15(3)19(17)23-14-18(20)21(26)27-5-2/h1,12-14H,5-11H2,2-3H3
InChIKeyIMTRIEGNKLCNRY-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate

ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate (PubChem CID 133453618) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate
PubChem CID133453618
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Nameethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate
SMILESC#CCCN1CCN(c2c(C(=O)OCC)cnc3c(C)cc(F)cc23)CC1
InChIInChI=1S/C21H24FN3O2/c1-4-6-7-24-8-10-25(11-9-24)20-17-13-16(22)12-15(3)19(17)23-14-18(20)21(26)27-5-2/h1,12-14H,5-11H2,2-3H3
InChIKeyIMTRIEGNKLCNRY-UHFFFAOYSA-N
XLogP3.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-fluoro-4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-8-methylquinoline-3-carboxylate
CID 133486042
1-(3-ethoxycarbonyl-6-fluoro-8-methylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047475
4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carbonitrile
CID 133453787
ethyl 6-fluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-8-methylquinoline-3-carboxylate
CID 133410718
ethyl 4-amino-6-fluoro-8-methylquinoline-3-carboxylate
CID 54773005
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)piperidine-4-carboxylic acid
CID 122047467
ethyl 6,8-dimethyl-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 135272181
1-(3-ethoxycarbonyl-6,8-dimethylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048537
ethyl 6-fluoro-4-[2-hydroxyethyl(methyl)amino]-8-methylquinoline-3-carboxylate
CID 133381447
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467
2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]-N-ethylacetamide
CID 133316669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate (CID 133453618) is ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate is C#CCCN1CCN(c2c(C(=O)OCC)cnc3c(C)cc(F)cc23)CC1.
What is the InChIKey of ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate?
The InChIKey is IMTRIEGNKLCNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-4-6-7-24-8-10-25(11-9-24)20-17-13-16(22)12-15(3)19(17)23-14-18(20)21(26)27-5-2/h1,12-14H,5-11H2,2-3H3.
What are the key properties of ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate?
ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate is sourced from PubChem (CID 133453618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).