6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one

C17H22BrN2O+ — CID 7199765

IUPAC6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1C[NH+]1CCCC[C@H]1C
InChIInChI=1S/C17H21BrN2O/c1-11-5-3-4-8-20(11)10-15-12(2)19-16-7-6-13(18)9-14(16)17(15)21/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,21)/p+1/t11-/m1/s1
InChIKeyQRMPNUKJYQKALC-LLVKDONJSA-O
MW350.28 g/mol
LogP2.56
Rot. Bonds2

About 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one

6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 7199765) has the molecular formula C17H22BrN2O+ and a molecular weight of 350.28 g/mol. Its IUPAC name is 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
PubChem CID7199765
Molecular FormulaC17H22BrN2O+
Molecular Weight350.28 g/mol
Exact Mass349.09
IUPAC Name6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2ccc(Br)cc2c(=O)c1C[NH+]1CCCC[C@H]1C
InChIInChI=1S/C17H21BrN2O/c1-11-5-3-4-8-20(11)10-15-12(2)19-16-7-6-13(18)9-14(16)17(15)21/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,21)/p+1/t11-/m1/s1
InChIKeyQRMPNUKJYQKALC-LLVKDONJSA-O
XLogP2.56
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one (CID 7199765) is 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one is Cc1[nH]c2ccc(Br)cc2c(=O)c1C[NH+]1CCCC[C@H]1C.
What is the InChIKey of 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is QRMPNUKJYQKALC-LLVKDONJSA-O. The full InChI is InChI=1S/C17H21BrN2O/c1-11-5-3-4-8-20(11)10-15-12(2)19-16-7-6-13(18)9-14(16)17(15)21/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,21)/p+1/t11-/m1/s1.
What are the key properties of 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one?
6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 350.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 7199765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).