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

C14H23N5O — CID 102679283

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC(C)(C)c1nc(C(=O)N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C14H23N5O/c1-14(2,3)13-16-11(17-18-13)12(20)19-6-4-5-9-7-15-8-10(9)19/h9-10,15H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyRROJNVFMQLMPRQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.93
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 102679283) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID102679283
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCC(C)(C)c1nc(C(=O)N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C14H23N5O/c1-14(2,3)13-16-11(17-18-13)12(20)19-6-4-5-9-7-15-8-10(9)19/h9-10,15H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyRROJNVFMQLMPRQ-UHFFFAOYSA-N
XLogP0.93
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 102679522
1-(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103197680
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 102679145
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680557
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyridazin-6-one
CID 114040889
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
CID 68603982
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2,6-dihydroxyphenyl)methanone
CID 107690450
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170
1-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2,2,2-trifluoroethanone
CID 102679386
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 55263666

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone (CID 102679283) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone is CC(C)(C)c1nc(C(=O)N2CCCC3CNCC32)n[nH]1.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is RROJNVFMQLMPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-14(2,3)13-16-11(17-18-13)12(20)19-6-4-5-9-7-15-8-10(9)19/h9-10,15H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 277.37 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-tert-butyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 102679283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).