1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

C16H22N4O3 — CID 156612100

IUPAC1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESCc1cnc(C(=O)N2CCOCCNC(=O)C3CCCC32)cn1
InChIInChI=1S/C16H22N4O3/c1-11-9-19-13(10-18-11)16(22)20-6-8-23-7-5-17-15(21)12-3-2-4-14(12)20/h9-10,12,14H,2-8H2,1H3,(H,17,21)
InChIKeyXPRFDLGGPJXEBJ-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.54
Rot. Bonds1

About 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one

1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (PubChem CID 156612100) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.

Molecular Properties

Compound Name1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
PubChem CID156612100
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one
SMILESCc1cnc(C(=O)N2CCOCCNC(=O)C3CCCC32)cn1
InChIInChI=1S/C16H22N4O3/c1-11-9-19-13(10-18-11)16(22)20-6-8-23-7-5-17-15(21)12-3-2-4-14(12)20/h9-10,12,14H,2-8H2,1H3,(H,17,21)
InChIKeyXPRFDLGGPJXEBJ-UHFFFAOYSA-N
XLogP0.54
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The IUPAC name of 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one (CID 156612100) is 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one.
What is the SMILES notation for 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The canonical SMILES for 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is Cc1cnc(C(=O)N2CCOCCNC(=O)C3CCCC32)cn1.
What is the InChIKey of 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
The InChIKey is XPRFDLGGPJXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11-9-19-13(10-18-11)16(22)20-6-8-23-7-5-17-15(21)12-3-2-4-14(12)20/h9-10,12,14H,2-8H2,1H3,(H,17,21).
What are the key properties of 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one?
1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one has a molecular weight of 318.38 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpyrazine-2-carbonyl)-2,3,5,6,7,8a,9,10,11,11a-decahydrocyclopenta[e][1,4,8]oxadiazecin-8-one is sourced from PubChem (CID 156612100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).