3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C17H16N2O7 — CID 91430889

IUPAC3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCOc1ccccc1)C(O)C2
InChIInChI=1S/C17H16N2O7/c20-12-9-18-8-11(17(24)25)14(21)15(22)13(18)16(23)19(12)6-7-26-10-4-2-1-3-5-10/h1-5,8,12,20,22H,6-7,9H2,(H,24,25)
InChIKeyKJZGKPXYJRWIDB-UHFFFAOYSA-N
MW360.32 g/mol
LogP0.11
Rot. Bonds5

About 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 91430889) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID91430889
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCOc1ccccc1)C(O)C2
InChIInChI=1S/C17H16N2O7/c20-12-9-18-8-11(17(24)25)14(21)15(22)13(18)16(23)19(12)6-7-26-10-4-2-1-3-5-10/h1-5,8,12,20,22H,6-7,9H2,(H,24,25)
InChIKeyKJZGKPXYJRWIDB-UHFFFAOYSA-N
XLogP0.11
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309710
3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91500788
N-[[2-(difluoromethoxy)phenyl]methyl]-3,9-dihydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67310062
(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 70368565
8-oxo-5-(2-phenoxyethyl)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 155609725
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91540634
2-ethyl-9-hydroxy-3-(2-methoxyethyl)-1,8-dioxo-4H-pyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91153396
3-oxo-2-(2-phenoxyethyl)pyridazine-4-carboxylic acid
CID 119053509
(3R)-3-benzhydryl-9-butoxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 67471619
(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(4-methoxyphenyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 164671627
3,4-dihydroxy-2-(3-phenoxypropyl)benzoic acid
CID 70429914
(4S)-7-acetyl-4-benzyl-2-(2-hydroxyethyl)-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;4-benzyl-2-(2-hydroxyethyl)-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid;4-benzyl-9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 158692685

Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 91430889) is 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCOc1ccccc1)C(O)C2.
What is the InChIKey of 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is KJZGKPXYJRWIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7/c20-12-9-18-8-11(17(24)25)14(21)15(22)13(18)16(23)19(12)6-7-26-10-4-2-1-3-5-10/h1-5,8,12,20,22H,6-7,9H2,(H,24,25).
What are the key properties of 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 360.32 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 91430889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).