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

C19H20N2O6 — CID 91500788

IUPAC3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCCCc1ccccc1)C(O)C2
InChIInChI=1S/C19H20N2O6/c22-14-11-20-10-13(19(26)27)16(23)17(24)15(20)18(25)21(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10,14,22,24H,4-5,8-9,11H2,(H,26,27)
InChIKeyHJGIHUXZZDCHHQ-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.05
Rot. Bonds6

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

3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 91500788) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID91500788
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCCCc1ccccc1)C(O)C2
InChIInChI=1S/C19H20N2O6/c22-14-11-20-10-13(19(26)27)16(23)17(24)15(20)18(25)21(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10,14,22,24H,4-5,8-9,11H2,(H,26,27)
InChIKeyHJGIHUXZZDCHHQ-UHFFFAOYSA-N
XLogP1.05
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91430889
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90869095
2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 150694577
N-[(4-fluorophenyl)methyl]-3,9-dihydroxy-1,8-dioxo-2-(2-phenoxyethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67309710
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
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91540634
(3R)-3-(cyclohexylcarbamoyl)-9-hydroxy-2-(3-morpholin-4-ylpropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 164671638
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
7-acetyl-2-benzyl-8-hydroxy-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;ethane
CID 90901471
(4-fluorophenyl)methanamine;4-hydroxy-11-methyl-2,5-dioxo-1,8,11-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxylic acid
CID 138618895
(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91565419
11-hydroxy-4-[(4-methoxyphenyl)methyl]-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 90799930

Frequently Asked Questions

What is the IUPAC name of 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 91500788) is 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N(CCCCc1ccccc1)C(O)C2.
What is the InChIKey of 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is HJGIHUXZZDCHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c22-14-11-20-10-13(19(26)27)16(23)17(24)15(20)18(25)21(14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10,14,22,24H,4-5,8-9,11H2,(H,26,27).
What are the key properties of 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 91500788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).