ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate

C18H23N2O3+ — CID 4614042

IUPACethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCCC3)c(=O)c2c1
InChIInChI=1S/C18H22N2O3/c1-3-23-18(22)13-6-7-16-14(10-13)17(21)15(12(2)19-16)11-20-8-4-5-9-20/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)/p+1
InChIKeyRJKGQOROSOIPAJ-UHFFFAOYSA-O
MW315.39 g/mol
LogP1.19
Rot. Bonds4

About ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate

ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate (PubChem CID 4614042) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
PubChem CID4614042
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Nameethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCCC3)c(=O)c2c1
InChIInChI=1S/C18H22N2O3/c1-3-23-18(22)13-6-7-16-14(10-13)17(21)15(12(2)19-16)11-20-8-4-5-9-20/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)/p+1
InChIKeyRJKGQOROSOIPAJ-UHFFFAOYSA-O
XLogP1.19
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 4220962
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
methyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 4605637
ethyl 3-[[benzyl(methyl)amino]methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 1190137
ethyl 6-(dimethylamino)-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576482
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
methyl 3-(diethylaminomethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 730971
ethyl 2-methyl-3-(sulfanylmethoxy)-1H-indole-5-carboxylate
CID 57004484
6-(dimethylamino)-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 5216381
6-ethoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3252292
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 7137978
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate (CID 4614042) is ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2[nH]c(C)c(C[NH+]3CCCC3)c(=O)c2c1.
What is the InChIKey of ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate?
The InChIKey is RJKGQOROSOIPAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-18(22)13-6-7-16-14(10-13)17(21)15(12(2)19-16)11-20-8-4-5-9-20/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)/p+1.
What are the key properties of ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate?
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate is sourced from PubChem (CID 4614042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).