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

C14H18N6O — CID 136812250

IUPAC3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1-c1nc(N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C14H18N6O/c21-12-3-4-15-7-10(12)13-17-14(19-18-13)20-5-1-2-9-6-16-8-11(9)20/h3-4,7,9,11,16H,1-2,5-6,8H2,(H,15,21)(H,17,18,19)
InChIKeyZOHIYFORNQQFBP-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.35
Rot. Bonds2

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

3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one (PubChem CID 136812250) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one
PubChem CID136812250
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1-c1nc(N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C14H18N6O/c21-12-3-4-15-7-10(12)13-17-14(19-18-13)20-5-1-2-9-6-16-8-11(9)20/h3-4,7,9,11,16H,1-2,5-6,8H2,(H,15,21)(H,17,18,19)
InChIKeyZOHIYFORNQQFBP-UHFFFAOYSA-N
XLogP0.35
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one?
The IUPAC name of 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one (CID 136812250) is 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one.
What is the SMILES notation for 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one?
The canonical SMILES for 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one is O=c1cc[nH]cc1-c1nc(N2CCCC3CNCC32)n[nH]1.
What is the InChIKey of 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one?
The InChIKey is ZOHIYFORNQQFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c21-12-3-4-15-7-10(12)13-17-14(19-18-13)20-5-1-2-9-6-16-8-11(9)20/h3-4,7,9,11,16H,1-2,5-6,8H2,(H,15,21)(H,17,18,19).
What are the key properties of 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one?
3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one has a molecular weight of 286.34 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one is sourced from PubChem (CID 136812250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).