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

C17H14Cl2N2O5 — CID 54683324

IUPACmethyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C17H14Cl2N2O5/c1-26-17(25)12-8-20(7-9-2-3-10(18)11(19)6-9)16(24)14-15(23)13(22)4-5-21(12)14/h2-6,12,23H,7-8H2,1H3
InChIKeyKDVCFZAYRFSFEJ-UHFFFAOYSA-N
MW397.21 g/mol
LogP2.23
Rot. Bonds3

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

methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate (PubChem CID 54683324) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate
PubChem CID54683324
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2c(O)c(=O)ccn21
InChIInChI=1S/C17H14Cl2N2O5/c1-26-17(25)12-8-20(7-9-2-3-10(18)11(19)6-9)16(24)14-15(23)13(22)4-5-21(12)14/h2-6,12,23H,7-8H2,1H3
InChIKeyKDVCFZAYRFSFEJ-UHFFFAOYSA-N
XLogP2.23
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate (CID 54683324) is methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate is COC(=O)C1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2c(O)c(=O)ccn21.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate?
The InChIKey is KDVCFZAYRFSFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-26-17(25)12-8-20(7-9-2-3-10(18)11(19)6-9)16(24)14-15(23)13(22)4-5-21(12)14/h2-6,12,23H,7-8H2,1H3.
What are the key properties of methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate?
methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate has a molecular weight of 397.21 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-4-carboxylate is sourced from PubChem (CID 54683324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).