2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C17H16Cl2N2O4 — CID 54683407

IUPAC2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C17H16Cl2N2O4/c1-25-9-11-7-14(22)16(23)15-17(24)20(4-5-21(11)15)8-10-2-3-12(18)13(19)6-10/h2-3,6-7,23H,4-5,8-9H2,1H3
InChIKeyZETNVPSWUPKMCW-UHFFFAOYSA-N
MW383.23 g/mol
LogP2.66
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54683407) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54683407
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C17H16Cl2N2O4/c1-25-9-11-7-14(22)16(23)15-17(24)20(4-5-21(11)15)8-10-2-3-12(18)13(19)6-10/h2-3,6-7,23H,4-5,8-9H2,1H3
InChIKeyZETNVPSWUPKMCW-UHFFFAOYSA-N
XLogP2.66
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10202379, Reference Example 199
CID 67471671
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-4-(2-methylsulfanylethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 54677657
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-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54683407) is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is COCc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is ZETNVPSWUPKMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-25-9-11-7-14(22)16(23)15-17(24)20(4-5-21(11)15)8-10-2-3-12(18)13(19)6-10/h2-3,6-7,23H,4-5,8-9H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 383.23 g/mol, XLogP of 2.66, 4 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-6-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54683407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).