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

C20H26N8O — CID 42199545

IUPAC6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESc1cncc(CN2CCN(c3nc4nonc4nc3N3CCCCCC3)CC2)c1
InChIInChI=1S/C20H26N8O/c1-2-4-9-27(8-3-1)19-20(23-18-17(22-19)24-29-25-18)28-12-10-26(11-13-28)15-16-6-5-7-21-14-16/h5-7,14H,1-4,8-13,15H2
InChIKeyBUMAUMSXHIYPFP-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.11
Rot. Bonds4

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

6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine (PubChem CID 42199545) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
PubChem CID42199545
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESc1cncc(CN2CCN(c3nc4nonc4nc3N3CCCCCC3)CC2)c1
InChIInChI=1S/C20H26N8O/c1-2-4-9-27(8-3-1)19-20(23-18-17(22-19)24-29-25-18)28-12-10-26(11-13-28)15-16-6-5-7-21-14-16/h5-7,14H,1-4,8-13,15H2
InChIKeyBUMAUMSXHIYPFP-UHFFFAOYSA-N
XLogP2.11
TPSA87.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(azepan-1-yl)-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 45247518
6-(azepan-1-yl)-5-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42199344
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
CID 72844074
3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11574326
3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline
CID 154878499
3-methyl-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 166225630
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxaline
CID 33378276

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The IUPAC name of 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine (CID 42199545) is 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The canonical SMILES for 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine is c1cncc(CN2CCN(c3nc4nonc4nc3N3CCCCCC3)CC2)c1.
What is the InChIKey of 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The InChIKey is BUMAUMSXHIYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-2-4-9-27(8-3-1)19-20(23-18-17(22-19)24-29-25-18)28-12-10-26(11-13-28)15-16-6-5-7-21-14-16/h5-7,14H,1-4,8-13,15H2.
What are the key properties of 6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine has a molecular weight of 394.48 g/mol, XLogP of 2.11, 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-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine is sourced from PubChem (CID 42199545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).