1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone

C14H22N4O — CID 102680126

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C14H22N4O/c1-9-13(10(2)17(3)16-9)14(19)18-7-11-5-4-6-15-12(11)8-18/h11-12,15H,4-8H2,1-3H3
InChIKeyYAZRDLVXNYOXJP-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.86
Rot. Bonds1

About 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 102680126) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID102680126
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C14H22N4O/c1-9-13(10(2)17(3)16-9)14(19)18-7-11-5-4-6-15-12(11)8-18/h11-12,15H,4-8H2,1-3H3
InChIKeyYAZRDLVXNYOXJP-UHFFFAOYSA-N
XLogP0.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 102680126) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CC2CCCNC2C1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is YAZRDLVXNYOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-9-13(10(2)17(3)16-9)14(19)18-7-11-5-4-6-15-12(11)8-18/h11-12,15H,4-8H2,1-3H3.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 102680126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).