3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one

C14H22N4O — CID 102683989

IUPAC3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2C[C@@H]3CCCN[C@@H]3C2)c1=O
InChIInChI=1S/C14H22N4O/c1-2-7-17-8-6-16-13(14(17)19)18-9-11-4-3-5-15-12(11)10-18/h6,8,11-12,15H,2-5,7,9-10H2,1H3/t11-,12+/m0/s1
InChIKeyZRLSVBFIBOUFBG-NWDGAFQWSA-N
MW262.36 g/mol
LogP0.84
Rot. Bonds3

About 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one

3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one (PubChem CID 102683989) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one.

Molecular Properties

Compound Name3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
PubChem CID102683989
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
SMILESCCCn1ccnc(N2C[C@@H]3CCCN[C@@H]3C2)c1=O
InChIInChI=1S/C14H22N4O/c1-2-7-17-8-6-16-13(14(17)19)18-9-11-4-3-5-15-12(11)10-18/h6,8,11-12,15H,2-5,7,9-10H2,1H3/t11-,12+/m0/s1
InChIKeyZRLSVBFIBOUFBG-NWDGAFQWSA-N
XLogP0.84
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one?
The IUPAC name of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one (CID 102683989) is 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one.
What is the SMILES notation for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one?
The canonical SMILES for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one is CCCn1ccnc(N2C[C@@H]3CCCN[C@@H]3C2)c1=O.
What is the InChIKey of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one?
The InChIKey is ZRLSVBFIBOUFBG-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-7-17-8-6-16-13(14(17)19)18-9-11-4-3-5-15-12(11)10-18/h6,8,11-12,15H,2-5,7,9-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one?
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one has a molecular weight of 262.36 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one is sourced from PubChem (CID 102683989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).