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

C19H27N3O3+2 — CID 7576602

IUPACethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1C[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C19H25N3O3/c1-3-21-9-11-22(12-10-21)13-15-17(19(24)25-4-2)20-16-8-6-5-7-14(16)18(15)23/h5-8H,3-4,9-13H2,1-2H3,(H,20,23)/p+2
InChIKeyNWIMUVYQVIAVTI-UHFFFAOYSA-P
MW345.44 g/mol
LogP-0.99
Rot. Bonds5

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

ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7576602) has the molecular formula C19H27N3O3+2 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
PubChem CID7576602
Molecular FormulaC19H27N3O3+2
Molecular Weight345.44 g/mol
Exact Mass345.20
IUPAC Nameethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1C[NH+]1CC[NH+](CC)CC1
InChIInChI=1S/C19H25N3O3/c1-3-21-9-11-22(12-10-21)13-15-17(19(24)25-4-2)20-16-8-6-5-7-14(16)18(15)23/h5-8H,3-4,9-13H2,1-2H3,(H,20,23)/p+2
InChIKeyNWIMUVYQVIAVTI-UHFFFAOYSA-P
XLogP-0.99
TPSA68.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate with MolForge

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Related Compounds

ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576482
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576629
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576585
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate (CID 7576602) is ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c(=O)c1C[NH+]1CC[NH+](CC)CC1.
What is the InChIKey of ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is NWIMUVYQVIAVTI-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H25N3O3/c1-3-21-9-11-22(12-10-21)13-15-17(19(24)25-4-2)20-16-8-6-5-7-14(16)18(15)23/h5-8H,3-4,9-13H2,1-2H3,(H,20,23)/p+2.
What are the key properties of ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate?
ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7576602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).