2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C18H18Cl2N2O3S — CID 54677657

IUPAC2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCSCCC1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C18H18Cl2N2O3S/c1-26-7-5-12-10-21(9-11-2-3-13(19)14(20)8-11)18(25)16-17(24)15(23)4-6-22(12)16/h2-4,6,8,12,24H,5,7,9-10H2,1H3
InChIKeyWGWBMMQQMZBVPV-UHFFFAOYSA-N
MW413.33 g/mol
LogP3.81
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54677657) has the molecular formula C18H18Cl2N2O3S and a molecular weight of 413.33 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54677657
Molecular FormulaC18H18Cl2N2O3S
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCSCCC1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C18H18Cl2N2O3S/c1-26-7-5-12-10-21(9-11-2-3-13(19)14(20)8-11)18(25)16-17(24)15(23)4-6-22(12)16/h2-4,6,8,12,24H,5,7,9-10H2,1H3
InChIKeyWGWBMMQQMZBVPV-UHFFFAOYSA-N
XLogP3.81
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10202379, Reference Example 199
CID 67471671
2-[(3-Chlorophenyl)methyl]-9-hydroxy-4-isopropyl-pyrido[1,2-a]pyrazine-1,8-dione
CID 54677948
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-4-propyl-pyrido[1,2-a]pyrazine-1,8-dione
CID 54678877
4-Benzyl-2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54678890
3-Benzyl-2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54680886
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-4-(hydroxymethyl)pyrido[1,2-a]pyrazine-1,8-dione
CID 54681834
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-4-(2-hydroxyethyl)pyrido[1,2-a]pyrazine-1,8-dione
CID 54683283
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-6-isopropyl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54683298
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-4-(hydroxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54683304
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-6-carbaldehyde
CID 54683309
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-4-(3-hydroxypropyl)pyrido[1,2-a]pyrazine-1,8-dione
CID 54683314
Methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate
CID 54683324

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54677657) is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CSCCC1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2c(O)c(=O)ccn21.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is WGWBMMQQMZBVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3S/c1-26-7-5-12-10-21(9-11-2-3-13(19)14(20)8-11)18(25)16-17(24)15(23)4-6-22(12)16/h2-4,6,8,12,24H,5,7,9-10H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 413.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54677657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).