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

C22H33N2O2+ — CID 7231825

IUPAC3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
SMILESCC[C@H]1CCCC[NH+]1Cc1c(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)/p+1/t17-/m0/s1
InChIKeyXKLMCFBOUQZMRQ-KRWDZBQOSA-O
MW357.52 g/mol
LogP3.22
Rot. Bonds6

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

3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one (PubChem CID 7231825) has the molecular formula C22H33N2O2+ and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
PubChem CID7231825
Molecular FormulaC22H33N2O2+
Molecular Weight357.52 g/mol
Exact Mass357.25
IUPAC Name3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
SMILESCC[C@H]1CCCC[NH+]1Cc1c(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)/p+1/t17-/m0/s1
InChIKeyXKLMCFBOUQZMRQ-KRWDZBQOSA-O
XLogP3.22
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The IUPAC name of 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one (CID 7231825) is 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one.
What is the SMILES notation for 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The canonical SMILES for 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one is CC[C@H]1CCCC[NH+]1Cc1c(C)[nH]c2ccc(OCC(C)C)cc2c1=O.
What is the InChIKey of 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The InChIKey is XKLMCFBOUQZMRQ-KRWDZBQOSA-O. 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)/p+1/t17-/m0/s1.
What are the key properties of 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one has a molecular weight of 357.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one is sourced from PubChem (CID 7231825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).