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

C18H18Cl2N2O5 — CID 54683908

IUPAC2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCCOc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C18H18Cl2N2O5/c1-26-6-7-27-15-9-14(23)17(24)16-18(25)21(4-5-22(15)16)10-11-2-3-12(19)13(20)8-11/h2-3,8-9,24H,4-7,10H2,1H3
InChIKeyQJAWRZGBAFTYNT-UHFFFAOYSA-N
MW413.26 g/mol
LogP2.54
Rot. Bonds6

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

2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54683908) has the molecular formula C18H18Cl2N2O5 and a molecular weight of 413.26 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54683908
Molecular FormulaC18H18Cl2N2O5
Molecular Weight413.26 g/mol
Exact Mass412.06
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCCOc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O
InChIInChI=1S/C18H18Cl2N2O5/c1-26-6-7-27-15-9-14(23)17(24)16-18(25)21(4-5-22(15)16)10-11-2-3-12(19)13(20)8-11/h2-3,8-9,24H,4-7,10H2,1H3
InChIKeyQJAWRZGBAFTYNT-UHFFFAOYSA-N
XLogP2.54
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54683908) is 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is COCCOc1cc(=O)c(O)c2n1CCN(Cc1ccc(Cl)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is QJAWRZGBAFTYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O5/c1-26-6-7-27-15-9-14(23)17(24)16-18(25)21(4-5-22(15)16)10-11-2-3-12(19)13(20)8-11/h2-3,8-9,24H,4-7,10H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 413.26 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-6-(2-methoxyethoxy)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54683908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).