ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate

C20H27N2O3+ — CID 8899381

IUPACethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C[NH+]2C[C@H](C)O[C@@H](C)C2)nc2ccccc2c1C
InChIInChI=1S/C20H26N2O3/c1-5-24-20(23)19-15(4)16-8-6-7-9-17(16)21-18(19)12-22-10-13(2)25-14(3)11-22/h6-9,13-14H,5,10-12H2,1-4H3/p+1/t13-,14-/m0/s1
InChIKeyFIINRACAAVQMDS-KBPBESRZSA-O
MW343.45 g/mol
LogP1.91
Rot. Bonds4

About ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 8899381) has the molecular formula C20H27N2O3+ and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
PubChem CID8899381
Molecular FormulaC20H27N2O3+
Molecular Weight343.45 g/mol
Exact Mass343.20
IUPAC Nameethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C[NH+]2C[C@H](C)O[C@@H](C)C2)nc2ccccc2c1C
InChIInChI=1S/C20H26N2O3/c1-5-24-20(23)19-15(4)16-8-6-7-9-17(16)21-18(19)12-22-10-13(2)25-14(3)11-22/h6-9,13-14H,5,10-12H2,1-4H3/p+1/t13-,14-/m0/s1
InChIKeyFIINRACAAVQMDS-KBPBESRZSA-O
XLogP1.91
TPSA52.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[(3-oxopiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
CID 8962604
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 7157751
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 38080268
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825087
2-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)amino]acetic acid
CID 122047294
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
ethyl 4-methyl-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
CID 18191638
(4-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate (CID 8899381) is ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(C[NH+]2C[C@H](C)O[C@@H](C)C2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is FIINRACAAVQMDS-KBPBESRZSA-O. The full InChI is InChI=1S/C20H26N2O3/c1-5-24-20(23)19-15(4)16-8-6-7-9-17(16)21-18(19)12-22-10-13(2)25-14(3)11-22/h6-9,13-14H,5,10-12H2,1-4H3/p+1/t13-,14-/m0/s1.
What are the key properties of ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8899381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).