1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one

C15H22N4O — CID 125223130

IUPAC1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H]2CN(c3cnccn3)CC[C@H]2C1
InChIInChI=1S/C15H22N4O/c1-2-3-15(20)19-9-12-4-7-18(10-13(12)11-19)14-8-16-5-6-17-14/h5-6,8,12-13H,2-4,7,9-11H2,1H3/t12-,13-/m0/s1
InChIKeyLGKSREYGLCKJOK-STQMWFEESA-N
MW274.37 g/mol
LogP1.56
Rot. Bonds3

About 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one

1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one (PubChem CID 125223130) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
PubChem CID125223130
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H]2CN(c3cnccn3)CC[C@H]2C1
InChIInChI=1S/C15H22N4O/c1-2-3-15(20)19-9-12-4-7-18(10-13(12)11-19)14-8-16-5-6-17-14/h5-6,8,12-13H,2-4,7,9-11H2,1H3/t12-,13-/m0/s1
InChIKeyLGKSREYGLCKJOK-STQMWFEESA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one with MolForge

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Related Compounds

1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
CID 125222291
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone
CID 131690029
[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone
CID 124802175
1-(4-pyrazin-2-ylpiperazin-1-yl)pentan-1-one
CID 143717135
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
(1-pyrazin-2-ylpyrrolidin-3-yl)methanol
CID 62372065
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
N-ethyl-N-methyl-1-pyrazin-2-ylpiperidine-4-carboxamide
CID 134005797
2-(3-ethylpiperidin-1-yl)pyrazine
CID 146424567
N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]butanamide
CID 42317786
(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021612

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one?
The IUPAC name of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one (CID 125223130) is 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one.
What is the SMILES notation for 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one?
The canonical SMILES for 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one is CCCC(=O)N1C[C@@H]2CN(c3cnccn3)CC[C@H]2C1.
What is the InChIKey of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one?
The InChIKey is LGKSREYGLCKJOK-STQMWFEESA-N. The full InChI is InChI=1S/C15H22N4O/c1-2-3-15(20)19-9-12-4-7-18(10-13(12)11-19)14-8-16-5-6-17-14/h5-6,8,12-13H,2-4,7,9-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one?
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one has a molecular weight of 274.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one is sourced from PubChem (CID 125223130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).