2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C21H23N3O6 — CID 150694577

IUPAC2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCC(C)(C)NC(=O)C1Cn2cc(C(=O)O)c(=O)c(O)c2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O6/c1-21(2,3)22-18(27)14-11-23-10-13(20(29)30)16(25)17(26)15(23)19(28)24(14)9-12-7-5-4-6-8-12/h4-8,10,14,26H,9,11H2,1-3H3,(H,22,27)(H,29,30)
InChIKeyJKOVWWQUDZEDQF-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.19
Rot. Bonds4

About 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 150694577) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID150694577
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESCC(C)(C)NC(=O)C1Cn2cc(C(=O)O)c(=O)c(O)c2C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H23N3O6/c1-21(2,3)22-18(27)14-11-23-10-13(20(29)30)16(25)17(26)15(23)19(28)24(14)9-12-7-5-4-6-8-12/h4-8,10,14,26H,9,11H2,1-3H3,(H,22,27)(H,29,30)
InChIKeyJKOVWWQUDZEDQF-UHFFFAOYSA-N
XLogP1.19
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,9-dihydroxy-1,8-dioxo-2-(4-phenylbutyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91500788
3-(cyclohexylcarbamoyl)-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 170552348
1-benzyl-N-tert-butyl-6-oxo-4-phenyl-2,3-dihydropyridine-2-carboxamide
CID 11462603
1-benzyl-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
CID 122391556
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90869095
(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
7-acetyl-2-benzyl-8-hydroxy-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one;ethane
CID 90901471
9-benzyl-N-tert-butyl-6-methyl-7,8-dioxo-6,9-diazaspiro[4.5]decane-10-carboxamide
CID 71161690
1-benzyl-N-tert-butyl-5-oxo-3-(4-phenylphenyl)-2H-pyrrole-2-carboxamide
CID 11774592
2-benzyl-N-tert-butyl-3-oxopyridazine-4-carboxamide
CID 59531638
9-hydroxy-1,8-dioxo-2-(pyridin-3-ylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 134385056
2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91211888

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 150694577) is 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is CC(C)(C)NC(=O)C1Cn2cc(C(=O)O)c(=O)c(O)c2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is JKOVWWQUDZEDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-21(2,3)22-18(27)14-11-23-10-13(20(29)30)16(25)17(26)15(23)19(28)24(14)9-12-7-5-4-6-8-12/h4-8,10,14,26H,9,11H2,1-3H3,(H,22,27)(H,29,30).
What are the key properties of 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(tert-butylcarbamoyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 150694577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).