2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C18H19N3O6S — CID 146441925

IUPAC2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESN#CC1(CS(=O)(=O)C2(CN3CCn4c(ccc(C(=O)O)c4=O)C3=O)CC2)CC1
InChIInChI=1S/C18H19N3O6S/c19-9-17(3-4-17)11-28(26,27)18(5-6-18)10-20-7-8-21-13(15(20)23)2-1-12(14(21)22)16(24)25/h1-2H,3-8,10-11H2,(H,24,25)
InChIKeyYRXUFONLLCWVAF-UHFFFAOYSA-N
MW405.43 g/mol
LogP0.25
Rot. Bonds6

About 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 146441925) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID146441925
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESN#CC1(CS(=O)(=O)C2(CN3CCn4c(ccc(C(=O)O)c4=O)C3=O)CC2)CC1
InChIInChI=1S/C18H19N3O6S/c19-9-17(3-4-17)11-28(26,27)18(5-6-18)10-20-7-8-21-13(15(20)23)2-1-12(14(21)22)16(24)25/h1-2H,3-8,10-11H2,(H,24,25)
InChIKeyYRXUFONLLCWVAF-UHFFFAOYSA-N
XLogP0.25
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 146441925) is 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is N#CC1(CS(=O)(=O)C2(CN3CCn4c(ccc(C(=O)O)c4=O)C3=O)CC2)CC1.
What is the InChIKey of 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is YRXUFONLLCWVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c19-9-17(3-4-17)11-28(26,27)18(5-6-18)10-20-7-8-21-13(15(20)23)2-1-12(14(21)22)16(24)25/h1-2H,3-8,10-11H2,(H,24,25).
What are the key properties of 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 405.43 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 146441925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).