(3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one

C16H18ClN3O — CID 99935353

IUPAC(3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1Cc1ccc2cccc(Cl)c2n1
InChIInChI=1S/C16H18ClN3O/c1-2-14-16(21)18-8-9-20(14)10-12-7-6-11-4-3-5-13(17)15(11)19-12/h3-7,14H,2,8-10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyFHFSEQUPTYQKNO-AWEZNQCLSA-N
MW303.79 g/mol
LogP2.60
Rot. Bonds3

About (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one

(3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one (PubChem CID 99935353) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one
PubChem CID99935353
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name(3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one
SMILESCC[C@H]1C(=O)NCCN1Cc1ccc2cccc(Cl)c2n1
InChIInChI=1S/C16H18ClN3O/c1-2-14-16(21)18-8-9-20(14)10-12-7-6-11-4-3-5-13(17)15(11)19-12/h3-7,14H,2,8-10H2,1H3,(H,18,21)/t14-/m0/s1
InChIKeyFHFSEQUPTYQKNO-AWEZNQCLSA-N
XLogP2.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-[(6-chloropyridazin-3-yl)methyl]-3-ethylpiperazin-2-one
CID 129395126
6-[(2-ethyl-3-oxopiperazin-1-yl)methyl]pyridine-2-carbohydrazide
CID 106909271
(3R)-3-ethyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperazin-2-one
CID 99929898
4-[[2-(aminomethyl)-3-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63602695
4-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-ethylpiperazin-2-one
CID 63888466
4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600961
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
methyl 4-[[(2S)-2-ethyl-3-oxopiperazin-1-yl]methyl]benzoate
CID 124545764
2-[1-[(2,6-dichlorophenyl)methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 2806020
8-chloro-2-[[(4S)-4-cyclopropyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]quinoline
CID 95486503
6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904217
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-dimethylacetamide
CID 95725923

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one?
The IUPAC name of (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one (CID 99935353) is (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one is CC[C@H]1C(=O)NCCN1Cc1ccc2cccc(Cl)c2n1.
What is the InChIKey of (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one?
The InChIKey is FHFSEQUPTYQKNO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-2-14-16(21)18-8-9-20(14)10-12-7-6-11-4-3-5-13(17)15(11)19-12/h3-7,14H,2,8-10H2,1H3,(H,18,21)/t14-/m0/s1.
What are the key properties of (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one?
(3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one has a molecular weight of 303.79 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 99935353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).