6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one

C17H22ClN3O — CID 696344

IUPAC6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one
SMILESCCN1CCN(Cc2c(C)[nH]c3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C17H22ClN3O/c1-3-20-6-8-21(9-7-20)11-15-12(2)19-16-5-4-13(18)10-14(16)17(15)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,22)
InChIKeyIWTMXVXXMOHAFO-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.63
Rot. Bonds3

About 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one

6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one (PubChem CID 696344) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one
PubChem CID696344
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one
SMILESCCN1CCN(Cc2c(C)[nH]c3ccc(Cl)cc3c2=O)CC1
InChIInChI=1S/C17H22ClN3O/c1-3-20-6-8-21(9-7-20)11-15-12(2)19-16-5-4-13(18)10-14(16)17(15)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,22)
InChIKeyIWTMXVXXMOHAFO-UHFFFAOYSA-N
XLogP2.63
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-methyl-3-(morpholin-4-ylmethyl)-1H-quinolin-4-one
CID 730781
6-ethyl-2-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
CID 702770
6-bromo-2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-1H-quinolin-4-one
CID 1189503
2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid
CID 7137955
methyl 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730968
6-chloro-2-methyl-3-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 98089157
2-methyl-6-(2-methylpropoxy)-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one
CID 2240733
2,6-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-4-one
CID 730803
(6-chloro-2-methyl-1H-indol-3-yl)-(4-ethylpiperazin-1-yl)methanone
CID 110849920
methyl 2-methyl-3-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730962
4-[3-(5-chloro-2-methyl-1H-indol-3-yl)propyl]morpholine
CID 170871001
3-[(4-benzhydrylpiperazin-1-yl)methyl]-2-methyl-6-morpholin-4-yl-1H-quinolin-4-one
CID 16832269

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one (CID 696344) is 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one is CCN1CCN(Cc2c(C)[nH]c3ccc(Cl)cc3c2=O)CC1.
What is the InChIKey of 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
The InChIKey is IWTMXVXXMOHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-3-20-6-8-21(9-7-20)11-15-12(2)19-16-5-4-13(18)10-14(16)17(15)22/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,22).
What are the key properties of 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one?
6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one has a molecular weight of 319.84 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 696344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).