1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one

C25H22ClN3O3S — CID 42485422

IUPAC1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
SMILESCSc1ccc2cc(CNCc3ccccn3)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1
InChIInChI=1S/C25H22ClN3O3S/c1-33-20-6-5-16-8-17(12-27-13-19-4-2-3-7-28-19)25(30)29(22(16)10-20)14-18-9-23-24(11-21(18)26)32-15-31-23/h2-11,27H,12-15H2,1H3
InChIKeySRSOLRGBLYCBNP-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.84
Rot. Bonds7

About 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one (PubChem CID 42485422) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
PubChem CID42485422
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC Name1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
SMILESCSc1ccc2cc(CNCc3ccccn3)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1
InChIInChI=1S/C25H22ClN3O3S/c1-33-20-6-5-16-8-17(12-27-13-19-4-2-3-7-28-19)25(30)29(22(16)10-20)14-18-9-23-24(11-21(18)26)32-15-31-23/h2-11,27H,12-15H2,1H3
InChIKeySRSOLRGBLYCBNP-UHFFFAOYSA-N
XLogP4.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one with MolForge

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Related Compounds

1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]methyl]-7-methylsulfanylquinolin-2-one
CID 42331267
3-[[[(4-chlorophenyl)-phenylmethyl]amino]methyl]-7-methylsulfanyl-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 45246344
7-chloro-3-[(2-methylpropylamino)methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 42398183
7-chloro-1-[2-(4-methoxyphenoxy)ethyl]-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one
CID 163359200
5-(2-chloroprop-2-enyl)-7-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 42485037
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-[[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-one
CID 45225790
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 72881646
7-benzyl-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methylpurine-2,6-dione
CID 1272641
7-methyl-3-[[methyl(2-phenylethyl)amino]methyl]-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 42162824
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one
CID 29256594
1-(2-chloroprop-2-enyl)-7-methylsulfanyl-3-[[(1-morpholin-4-ylcyclohexyl)methylamino]methyl]quinolin-2-one
CID 118757805

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one?
The IUPAC name of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one (CID 42485422) is 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one.
What is the SMILES notation for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one?
The canonical SMILES for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one is CSc1ccc2cc(CNCc3ccccn3)c(=O)n(Cc3cc4c(cc3Cl)OCO4)c2c1.
What is the InChIKey of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one?
The InChIKey is SRSOLRGBLYCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-33-20-6-5-16-8-17(12-27-13-19-4-2-3-7-28-19)25(30)29(22(16)10-20)14-18-9-23-24(11-21(18)26)32-15-31-23/h2-11,27H,12-15H2,1H3.
What are the key properties of 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one?
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one has a molecular weight of 479.99 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-7-methylsulfanyl-3-[(pyridin-2-ylmethylamino)methyl]quinolin-2-one is sourced from PubChem (CID 42485422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).