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

C11H17N5O — CID 102679522

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C11H17N5O/c1-7-13-10(15-14-7)11(17)16-4-2-3-8-5-12-6-9(8)16/h8-9,12H,2-6H2,1H3,(H,13,14,15)
InChIKeyBIWABLJNPWRXKR-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.06
Rot. Bonds1

About 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

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 (PubChem CID 102679522) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID102679522
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCCC3CNCC32)n[nH]1
InChIInChI=1S/C11H17N5O/c1-7-13-10(15-14-7)11(17)16-4-2-3-8-5-12-6-9(8)16/h8-9,12H,2-6H2,1H3,(H,13,14,15)
InChIKeyBIWABLJNPWRXKR-UHFFFAOYSA-N
XLogP-0.06
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.06
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-methyl-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-tert-butyl-1H-1,2,4-triazol-3-yl)methanone
CID 102679283
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
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
N-ethyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680559
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
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 102679421
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680557
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1,2,5-thiadiazol-3-yl)methanone
CID 102679272

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-methyl-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-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 102679522) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(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-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is BIWABLJNPWRXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-7-13-10(15-14-7)11(17)16-4-2-3-8-5-12-6-9(8)16/h8-9,12H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 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?
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 has a molecular weight of 235.29 g/mol, XLogP of -0.06, 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-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 102679522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).