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

C21H31N2O3+ — CID 3320887

IUPAC3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1C[NH+]1CC(C)OC(C)C1
InChIInChI=1S/C21H30N2O3/c1-13(2)12-25-17-6-7-20-18(8-17)21(24)19(16(5)22-20)11-23-9-14(3)26-15(4)10-23/h6-8,13-15H,9-12H2,1-5H3,(H,22,24)/p+1
InChIKeyKSHYZVRIHFBPLE-UHFFFAOYSA-O
MW359.49 g/mol
LogP2.06
Rot. Bonds5

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

3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one (PubChem CID 3320887) has the molecular formula C21H31N2O3+ and a molecular weight of 359.49 g/mol. Its IUPAC name is 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
PubChem CID3320887
Molecular FormulaC21H31N2O3+
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Name3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1C[NH+]1CC(C)OC(C)C1
InChIInChI=1S/C21H30N2O3/c1-13(2)12-25-17-6-7-20-18(8-17)21(24)19(16(5)22-20)11-23-9-14(3)26-15(4)10-23/h6-8,13-15H,9-12H2,1-5H3,(H,22,24)/p+1
InChIKeyKSHYZVRIHFBPLE-UHFFFAOYSA-O
XLogP2.06
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one with MolForge

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Related Compounds

3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one
CID 4091501
3-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
CID 7231825
6-ethoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3252292
2-methyl-6-(2-methylpropoxy)-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
CID 2240733
6-ethoxy-2-methyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3252291
6-ethoxy-2-methyl-3-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
CID 6973135
6-methoxy-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 4532113
6-methoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3601199
3-[[(2S)-2-ethylpiperidin-1-yl]methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one
CID 2240744
6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 4048580
2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
CID 4144217
6-(dimethylamino)-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 5216381

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The IUPAC name of 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one (CID 3320887) is 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one.
What is the SMILES notation for 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The canonical SMILES for 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one is Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1C[NH+]1CC(C)OC(C)C1.
What is the InChIKey of 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
The InChIKey is KSHYZVRIHFBPLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O3/c1-13(2)12-25-17-6-7-20-18(8-17)21(24)19(16(5)22-20)11-23-9-14(3)26-15(4)10-23/h6-8,13-15H,9-12H2,1-5H3,(H,22,24)/p+1.
What are the key properties of 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one?
3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one has a molecular weight of 359.49 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-2-methyl-6-(2-methylpropoxy)-1H-quinolin-4-one is sourced from PubChem (CID 3320887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).