3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one

C19H27N3O2S — CID 56706254

IUPAC3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one
SMILESCSc1ccc2cc(CN3CCC(N(C)CCO)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C19H27N3O2S/c1-21(9-10-23)16-5-7-22(8-6-16)13-15-11-14-3-4-17(25-2)12-18(14)20-19(15)24/h3-4,11-12,16,23H,5-10,13H2,1-2H3,(H,20,24)
InChIKeyAIOFWGKBIJCCIM-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.14
Rot. Bonds6

About 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one

3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one (PubChem CID 56706254) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one
PubChem CID56706254
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one
SMILESCSc1ccc2cc(CN3CCC(N(C)CCO)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C19H27N3O2S/c1-21(9-10-23)16-5-7-22(8-6-16)13-15-11-14-3-4-17(25-2)12-18(14)20-19(15)24/h3-4,11-12,16,23H,5-10,13H2,1-2H3,(H,20,24)
InChIKeyAIOFWGKBIJCCIM-UHFFFAOYSA-N
XLogP2.14
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one (CID 56706254) is 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one is CSc1ccc2cc(CN3CCC(N(C)CCO)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
The InChIKey is AIOFWGKBIJCCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-21(9-10-23)16-5-7-22(8-6-16)13-15-11-14-3-4-17(25-2)12-18(14)20-19(15)24/h3-4,11-12,16,23H,5-10,13H2,1-2H3,(H,20,24).
What are the key properties of 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one?
3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one has a molecular weight of 361.51 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]methyl]-7-methylsulfanyl-1H-quinolin-2-one is sourced from PubChem (CID 56706254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).