5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid

C18H16N4O6 — CID 120690241

IUPAC5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C18H16N4O6/c23-16(11-1-2-14-15(7-11)28-10-27-14)21-3-5-22(6-4-21)17(24)12-8-20-13(9-19-12)18(25)26/h1-2,7-9H,3-6,10H2,(H,25,26)
InChIKeyTZVIVYZMWCDPSK-UHFFFAOYSA-N
MW384.35 g/mol
LogP0.50
Rot. Bonds3

About 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid

5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid (PubChem CID 120690241) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
PubChem CID120690241
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cn1
InChIInChI=1S/C18H16N4O6/c23-16(11-1-2-14-15(7-11)28-10-27-14)21-3-5-22(6-4-21)17(24)12-8-20-13(9-19-12)18(25)26/h1-2,7-9H,3-6,10H2,(H,25,26)
InChIKeyTZVIVYZMWCDPSK-UHFFFAOYSA-N
XLogP0.50
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646151
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
CID 110399436
2-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549237
1,3-benzodioxol-5-yl-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645745
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid (CID 120690241) is 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cn1.
What is the InChIKey of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
The InChIKey is TZVIVYZMWCDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c23-16(11-1-2-14-15(7-11)28-10-27-14)21-3-5-22(6-4-21)17(24)12-8-20-13(9-19-12)18(25)26/h1-2,7-9H,3-6,10H2,(H,25,26).
What are the key properties of 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid?
5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid has a molecular weight of 384.35 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxole-5-carbonyl)piperazine-1-carbonyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120690241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).