ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate

C18H22N3O3+ — CID 8962604

IUPACethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C[NH+]2CCNC(=O)C2)nc2ccccc2c1C
InChIInChI=1S/C18H21N3O3/c1-3-24-18(23)17-12(2)13-6-4-5-7-14(13)20-15(17)10-21-9-8-19-16(22)11-21/h4-7H,3,8-11H2,1-2H3,(H,19,22)/p+1
InChIKeyQWIKINFMFNOJEM-UHFFFAOYSA-O
MW328.39 g/mol
LogP0.23
Rot. Bonds4

About ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate

ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate (PubChem CID 8962604) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
PubChem CID8962604
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Nameethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C[NH+]2CCNC(=O)C2)nc2ccccc2c1C
InChIInChI=1S/C18H21N3O3/c1-3-24-18(23)17-12(2)13-6-4-5-7-14(13)20-15(17)10-21-9-8-19-16(22)11-21/h4-7H,3,8-11H2,1-2H3,(H,19,22)/p+1
InChIKeyQWIKINFMFNOJEM-UHFFFAOYSA-O
XLogP0.23
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
CID 8899381
ethyl 4-methyl-2-(3-oxopiperazin-1-yl)quinoline-3-carboxylate
CID 133345218
methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
CID 8595371
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
ethyl 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38367974
ethyl 2-[[2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 38400795
ethyl 4-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)quinoline-3-carboxylate
CID 42989765
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate (CID 8962604) is ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate is CCOC(=O)c1c(C[NH+]2CCNC(=O)C2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
The InChIKey is QWIKINFMFNOJEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3/c1-3-24-18(23)17-12(2)13-6-4-5-7-14(13)20-15(17)10-21-9-8-19-16(22)11-21/h4-7H,3,8-11H2,1-2H3,(H,19,22)/p+1.
What are the key properties of ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate?
ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 8962604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).