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

C19H27N2O+ — CID 6929212

IUPAC3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one
SMILESCC[C@@H]1CCCC[NH+]1Cc1c(C)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C19H26N2O/c1-4-15-7-5-6-10-21(15)12-17-14(3)20-18-9-8-13(2)11-16(18)19(17)22/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,20,22)/p+1/t15-/m1/s1
InChIKeyVAHWGRMDQBRJGP-OAHLLOKOSA-O
MW299.44 g/mol
LogP2.49
Rot. Bonds3

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

3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one (PubChem CID 6929212) has the molecular formula C19H27N2O+ and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one
PubChem CID6929212
Molecular FormulaC19H27N2O+
Molecular Weight299.44 g/mol
Exact Mass299.21
IUPAC Name3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one
SMILESCC[C@@H]1CCCC[NH+]1Cc1c(C)[nH]c2ccc(C)cc2c1=O
InChIInChI=1S/C19H26N2O/c1-4-15-7-5-6-10-21(15)12-17-14(3)20-18-9-8-13(2)11-16(18)19(17)22/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,20,22)/p+1/t15-/m1/s1
InChIKeyVAHWGRMDQBRJGP-OAHLLOKOSA-O
XLogP2.49
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one?
The IUPAC name of 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one (CID 6929212) is 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one is CC[C@@H]1CCCC[NH+]1Cc1c(C)[nH]c2ccc(C)cc2c1=O.
What is the InChIKey of 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one?
The InChIKey is VAHWGRMDQBRJGP-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H26N2O/c1-4-15-7-5-6-10-21(15)12-17-14(3)20-18-9-8-13(2)11-16(18)19(17)22/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,20,22)/p+1/t15-/m1/s1.
What are the key properties of 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one?
3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one has a molecular weight of 299.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-2,6-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 6929212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).