3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one

C17H22N2O2S — CID 56712786

IUPAC3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one
SMILESCSc1ccc2cc(CN3C[C@@H](C)O[C@@H](C)C3)c(=O)[nH]c2c1
InChIInChI=1S/C17H22N2O2S/c1-11-8-19(9-12(2)21-11)10-14-6-13-4-5-15(22-3)7-16(13)18-17(14)20/h4-7,11-12H,8-10H2,1-3H3,(H,18,20)/t11-,12+
InChIKeyALUPQPMVIXNBHD-TXEJJXNPSA-N
MW318.44 g/mol
LogP2.86
Rot. Bonds3

About 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one

3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one (PubChem CID 56712786) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one
PubChem CID56712786
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one
SMILESCSc1ccc2cc(CN3C[C@@H](C)O[C@@H](C)C3)c(=O)[nH]c2c1
InChIInChI=1S/C17H22N2O2S/c1-11-8-19(9-12(2)21-11)10-14-6-13-4-5-15(22-3)7-16(13)18-17(14)20/h4-7,11-12H,8-10H2,1-3H3,(H,18,20)/t11-,12+
InChIKeyALUPQPMVIXNBHD-TXEJJXNPSA-N
XLogP2.86
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one (CID 56712786) is 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one is CSc1ccc2cc(CN3C[C@@H](C)O[C@@H](C)C3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
The InChIKey is ALUPQPMVIXNBHD-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-11-8-19(9-12(2)21-11)10-14-6-13-4-5-15(22-3)7-16(13)18-17(14)20/h4-7,11-12H,8-10H2,1-3H3,(H,18,20)/t11-,12+.
What are the key properties of 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one has a molecular weight of 318.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one is sourced from PubChem (CID 56712786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).