6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine

C21H28N8O — CID 42199344

IUPAC6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESCc1cccnc1CN1CCN(c2nc3nonc3nc2N2CCCCCC2)CC1
InChIInChI=1S/C21H28N8O/c1-16-7-6-8-22-17(16)15-27-11-13-29(14-12-27)21-20(28-9-4-2-3-5-10-28)23-18-19(24-21)26-30-25-18/h6-8H,2-5,9-15H2,1H3
InChIKeyGPYZVTJRHUKHOU-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.42
Rot. Bonds4

About 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine

6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine (PubChem CID 42199344) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
PubChem CID42199344
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESCc1cccnc1CN1CCN(c2nc3nonc3nc2N2CCCCCC2)CC1
InChIInChI=1S/C21H28N8O/c1-16-7-6-8-22-17(16)15-27-11-13-29(14-12-27)21-20(28-9-4-2-3-5-10-28)23-18-19(24-21)26-30-25-18/h6-8H,2-5,9-15H2,1H3
InChIKeyGPYZVTJRHUKHOU-UHFFFAOYSA-N
XLogP2.42
TPSA87.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The IUPAC name of 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine (CID 42199344) is 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The canonical SMILES for 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine is Cc1cccnc1CN1CCN(c2nc3nonc3nc2N2CCCCCC2)CC1.
What is the InChIKey of 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The InChIKey is GPYZVTJRHUKHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-16-7-6-8-22-17(16)15-27-11-13-29(14-12-27)21-20(28-9-4-2-3-5-10-28)23-18-19(24-21)26-30-25-18/h6-8H,2-5,9-15H2,1H3.
What are the key properties of 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine has a molecular weight of 408.51 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine is sourced from PubChem (CID 42199344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).