ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C19H23N2O3+ — CID 3339437

IUPACethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc[nH+]cc1
InChIInChI=1S/C19H22N2O3/c1-3-13-18(19(23)24-4-2)16(12-8-10-20-11-9-12)17-14(21-13)6-5-7-15(17)22/h8-11,16,21H,3-7H2,1-2H3/p+1
InChIKeyFHRKLHIAJBAWIM-UHFFFAOYSA-O
MW327.40 g/mol
LogP2.42
Rot. Bonds4

About ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3339437) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3339437
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Nameethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc[nH+]cc1
InChIInChI=1S/C19H22N2O3/c1-3-13-18(19(23)24-4-2)16(12-8-10-20-11-9-12)17-14(21-13)6-5-7-15(17)22/h8-11,16,21H,3-7H2,1-2H3/p+1
InChIKeyFHRKLHIAJBAWIM-UHFFFAOYSA-O
XLogP2.42
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-2-ethyl-4-(4-hydroxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 748524
ethyl (4S)-4-(3-bromo-4-methoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1048631
ethyl (4S)-2-ethyl-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099650
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
ethyl (4S)-4-(2,4-dichlorophenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1099630
ethyl 4-(2,4-dimethoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847639
ethyl (4R)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123195
2-ethoxyethyl (4R)-4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399207
ethyl (4R)-2-ethyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099383
propyl 4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847606
ethyl (4S)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721403
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3339437) is ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc[nH+]cc1.
What is the InChIKey of ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is FHRKLHIAJBAWIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-3-13-18(19(23)24-4-2)16(12-8-10-20-11-9-12)17-14(21-13)6-5-7-15(17)22/h8-11,16,21H,3-7H2,1-2H3/p+1.
What are the key properties of ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-oxo-4-pyridin-1-ium-4-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3339437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).