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

C19H24N2O3 — CID 7576585

IUPACethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1CN1CCCC[C@@H]1C
InChIInChI=1S/C19H24N2O3/c1-3-24-19(23)17-15(12-21-11-7-6-8-13(21)2)18(22)14-9-4-5-10-16(14)20-17/h4-5,9-10,13H,3,6-8,11-12H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeySCHIFDUVNGEPQH-ZDUSSCGKSA-N
MW328.41 g/mol
LogP3.08
Rot. Bonds4

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

ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7576585) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
PubChem CID7576585
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1CN1CCCC[C@@H]1C
InChIInChI=1S/C19H24N2O3/c1-3-24-19(23)17-15(12-21-11-7-6-8-13(21)2)18(22)14-9-4-5-10-16(14)20-17/h4-5,9-10,13H,3,6-8,11-12H2,1-2H3,(H,20,22)/t13-/m0/s1
InChIKeySCHIFDUVNGEPQH-ZDUSSCGKSA-N
XLogP3.08
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576629
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 7576620
ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
ethyl 5-[(2-methylpiperidin-1-yl)methyl]-2-oxo-3H-1,3-thiazole-4-carboxylate
CID 110830867
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164
ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576602
1-(2-methyl-1H-indol-3-yl)-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 920121
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-(pyrrolidin-1-yldiazenyl)-1H-indole-2-carboxylate
CID 915584
ethyl (4S)-4-methyl-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124838090
1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-2-carboxylic acid
CID 65054375
2-methyl-1-[(2-methyl-1H-indol-3-yl)methyl]piperidine-4-carboxylic acid
CID 106745309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate (CID 7576585) is ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c(=O)c1CN1CCCC[C@@H]1C.
What is the InChIKey of ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is SCHIFDUVNGEPQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-24-19(23)17-15(12-21-11-7-6-8-13(21)2)18(22)14-9-4-5-10-16(14)20-17/h4-5,9-10,13H,3,6-8,11-12H2,1-2H3,(H,20,22)/t13-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate?
ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7576585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).