5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

C13H18N4O — CID 20589857

IUPAC5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2cnccn2)C1=O
InChIInChI=1S/C13H18N4O/c1-14-12-5-9-4-10(9)7-17(13(12)18)8-11-6-15-2-3-16-11/h2-3,6,9-10,12,14H,4-5,7-8H2,1H3
InChIKeySWDPXOCXNNNZPE-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.43
Rot. Bonds3

About 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one

5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20589857) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20589857
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(Cc2cnccn2)C1=O
InChIInChI=1S/C13H18N4O/c1-14-12-5-9-4-10(9)7-17(13(12)18)8-11-6-15-2-3-16-11/h2-3,6,9-10,12,14H,4-5,7-8H2,1H3
InChIKeySWDPXOCXNNNZPE-UHFFFAOYSA-N
XLogP0.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(methylamino)-1-(pyrazin-2-ylmethyl)azepan-2-one
CID 20589966
3-(cyclopropylmethyl)-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 22985131
5-oxo-1-(pyrazin-2-ylmethyl)pyrrolidine-3-sulfonamide
CID 168718437
3-(methylamino)-1-[(4-methyl-3-pyridinyl)methyl]pyrrolidin-2-one
CID 114956294
3-[(1,1-dioxothian-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 22985082
5-methyl-3-(methylamino)-1-(1,3-oxazol-2-ylmethyl)azepan-2-one
CID 20590053
5-methyl-3-(methylamino)-1-(pyridin-4-ylmethyl)azepan-2-one
CID 20590048
3-(furan-3-yl)-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 20589983
6-(methylamino)-4-(pyrimidin-4-ylmethyl)-1,4-oxazepan-5-one
CID 20590207
3-cyclohex-2-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 22985089
3-methyl-1-(pyrazin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107389084
1-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 62917165

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one (CID 20589857) is 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(Cc2cnccn2)C1=O.
What is the InChIKey of 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is SWDPXOCXNNNZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-14-12-5-9-4-10(9)7-17(13(12)18)8-11-6-15-2-3-16-11/h2-3,6,9-10,12,14H,4-5,7-8H2,1H3.
What are the key properties of 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 246.31 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-(pyrazin-2-ylmethyl)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20589857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).