ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate

C18H21N3O4 — CID 7576629

IUPACethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1CN1CCN(C=O)CC1
InChIInChI=1S/C18H21N3O4/c1-2-25-18(24)16-14(11-20-7-9-21(12-22)10-8-20)17(23)13-5-3-4-6-15(13)19-16/h3-6,12H,2,7-11H2,1H3,(H,19,23)
InChIKeyWFLRTFNHCSVQHV-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.98
Rot. Bonds5

About ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate

ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7576629) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
PubChem CID7576629
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nameethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1CN1CCN(C=O)CC1
InChIInChI=1S/C18H21N3O4/c1-2-25-18(24)16-14(11-20-7-9-21(12-22)10-8-20)17(23)13-5-3-4-6-15(13)19-16/h3-6,12H,2,7-11H2,1H3,(H,19,23)
InChIKeyWFLRTFNHCSVQHV-UHFFFAOYSA-N
XLogP0.98
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576585
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576602
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-(pyrrolidin-1-yldiazenyl)-1H-indole-2-carboxylate
CID 915584
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate (CID 7576629) is ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c(=O)c1CN1CCN(C=O)CC1.
What is the InChIKey of ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is WFLRTFNHCSVQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-25-18(24)16-14(11-20-7-9-21(12-22)10-8-20)17(23)13-5-3-4-6-15(13)19-16/h3-6,12H,2,7-11H2,1H3,(H,19,23).
What are the key properties of ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7576629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).