3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one

C22H32N2O2 — CID 2240744

IUPAC3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
SMILESCC[C@H]1CCCCN1Cc1c(C)[nH]c2ccc(OCC(C)C)cc2c1=O
InChIInChI=1S/C22H32N2O2/c1-5-17-8-6-7-11-24(17)13-20-16(4)23-21-10-9-18(26-14-15(2)3)12-19(21)22(20)25/h9-10,12,15,17H,5-8,11,13-14H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyXKLMCFBOUQZMRQ-KRWDZBQOSA-N
MW356.51 g/mol
LogP4.64
Rot. Bonds6

About 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one

3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one (PubChem CID 2240744) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
PubChem CID2240744
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
SMILESCC[C@H]1CCCCN1Cc1c(C)[nH]c2ccc(OCC(C)C)cc2c1=O
InChIInChI=1S/C22H32N2O2/c1-5-17-8-6-7-11-24(17)13-20-16(4)23-21-10-9-18(26-14-15(2)3)12-19(21)22(20)25/h9-10,12,15,17H,5-8,11,13-14H2,1-4H3,(H,23,25)/t17-/m0/s1
InChIKeyXKLMCFBOUQZMRQ-KRWDZBQOSA-N
XLogP4.64
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one with MolForge

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Related Compounds

6-ethoxy-3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-1H-quinolin-4-one
CID 1187160
2-methyl-6-(2-methylpropoxy)-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
CID 2240733
3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
CID 7231825
3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
CID 3320887
3-[(2-ethylpiperidin-1-yl)methyl]-2,5,8-trimethyl-1H-quinolin-4-one
CID 2793694
6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 4048580
6-ethoxy-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
CID 6973135
7-[(2R)-3-[(2S)-2-ethylpiperidin-1-yl]-2-hydroxypropoxy]-4-methylchromen-2-one
CID 42335950
2-methyl-3-[(3-methylpiperidin-1-yl)methyl]-6-phenoxy-1H-quinolin-4-one
CID 4122303
3-ethyl-2-methyl-6-(2,2,2-trifluoroethoxy)-1H-quinolin-4-one
CID 60999159
(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
CID 3433637
5-methoxy-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-1H-indole;hydrochloride
CID 21313363

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The IUPAC name of 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one (CID 2240744) is 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one.
What is the SMILES notation for 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The canonical SMILES for 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one is CC[C@H]1CCCCN1Cc1c(C)[nH]c2ccc(OCC(C)C)cc2c1=O.
What is the InChIKey of 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The InChIKey is XKLMCFBOUQZMRQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-5-17-8-6-7-11-24(17)13-20-16(4)23-21-10-9-18(26-14-15(2)3)12-19(21)22(20)25/h9-10,12,15,17H,5-8,11,13-14H2,1-4H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one has a molecular weight of 356.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one is sourced from PubChem (CID 2240744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).