2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid

C18H17N3O5 — CID 91039232

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCN(C)c1ccc(Cn2ccn3cc(C(=O)O)c(=O)c(O)c3c2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-19(2)12-5-3-11(4-6-12)9-21-8-7-20-10-13(18(25)26)15(22)16(23)14(20)17(21)24/h3-8,10,23H,9H2,1-2H3,(H,25,26)
InChIKeyAHACAUJBMRKLFM-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.98
Rot. Bonds4

About 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid

2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 91039232) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID91039232
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCN(C)c1ccc(Cn2ccn3cc(C(=O)O)c(=O)c(O)c3c2=O)cc1
InChIInChI=1S/C18H17N3O5/c1-19(2)12-5-3-11(4-6-12)9-21-8-7-20-10-13(18(25)26)15(22)16(23)14(20)17(21)24/h3-8,10,23H,9H2,1-2H3,(H,25,26)
InChIKeyAHACAUJBMRKLFM-UHFFFAOYSA-N
XLogP0.98
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91227495
sodium;7-(2,2-dimethylpropanoyl)-2-[(4-fluorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydride
CID 173127970
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methylbutanoyl)pyrido[1,2-a]pyrazine-1,8-dione
CID 54683549
2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90991081
ethyl 2-[[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carbonyl]amino]acetate
CID 90896031
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-N-methylmethanesulfonamide
CID 54683356
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-pyridin-4-ylpyrido[1,2-a]pyrazine-1,8-dione
CID 54683507
7-amino-2-[(3-chlorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione
CID 54683295
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]propanamide
CID 54705293
N-[2-[(3-chlorophenyl)methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazin-7-yl]-2-methylpropanamide
CID 54683431
2-[(3-chlorophenyl)methyl]-7-(2,2-dimethylpropyl)-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 54683597
N,2-bis[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazine-7-carboxamide
CID 68677998

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid (CID 91039232) is 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid is CN(C)c1ccc(Cn2ccn3cc(C(=O)O)c(=O)c(O)c3c2=O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is AHACAUJBMRKLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-19(2)12-5-3-11(4-6-12)9-21-8-7-20-10-13(18(25)26)15(22)16(23)14(20)17(21)24/h3-8,10,23H,9H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid?
2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 91039232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).