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

C22H34N3O+ — CID 4050752

IUPAC6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one
SMILESCCC1CCCC[NH+]1Cc1c(C)[nH]c2ccc(N(CC)CC)cc2c1=O
InChIInChI=1S/C22H33N3O/c1-5-17-10-8-9-13-25(17)15-20-16(4)23-21-12-11-18(24(6-2)7-3)14-19(21)22(20)26/h11-12,14,17H,5-10,13,15H2,1-4H3,(H,23,26)/p+1
InChIKeyOHEYTYLJKWSRBY-UHFFFAOYSA-O
MW356.53 g/mol
LogP3.03
Rot. Bonds6

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

6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one (PubChem CID 4050752) has the molecular formula C22H34N3O+ and a molecular weight of 356.53 g/mol. Its IUPAC name is 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one
PubChem CID4050752
Molecular FormulaC22H34N3O+
Molecular Weight356.53 g/mol
Exact Mass356.27
IUPAC Name6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one
SMILESCCC1CCCC[NH+]1Cc1c(C)[nH]c2ccc(N(CC)CC)cc2c1=O
InChIInChI=1S/C22H33N3O/c1-5-17-10-8-9-13-25(17)15-20-16(4)23-21-12-11-18(24(6-2)7-3)14-19(21)22(20)26/h11-12,14,17H,5-10,13,15H2,1-4H3,(H,23,26)/p+1
InChIKeyOHEYTYLJKWSRBY-UHFFFAOYSA-O
XLogP3.03
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one (CID 4050752) is 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one is CCC1CCCC[NH+]1Cc1c(C)[nH]c2ccc(N(CC)CC)cc2c1=O.
What is the InChIKey of 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
The InChIKey is OHEYTYLJKWSRBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O/c1-5-17-10-8-9-13-25(17)15-20-16(4)23-21-12-11-18(24(6-2)7-3)14-19(21)22(20)26/h11-12,14,17H,5-10,13,15H2,1-4H3,(H,23,26)/p+1.
What are the key properties of 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one has a molecular weight of 356.53 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-3-[(2-ethylpiperidin-1-ium-1-yl)methyl]-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 4050752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).