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

C16H27N5 — CID 102793592

IUPAC6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CCCC(c2nc(N3CC4CCCNC4C3)n[nH]2)CC1
InChIInChI=1S/C16H27N5/c1-2-4-7-12(6-3-1)15-18-16(20-19-15)21-10-13-8-5-9-17-14(13)11-21/h12-14,17H,1-11H2,(H,18,19,20)
InChIKeyLBAAGLVDFLHXQT-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.43
Rot. Bonds2

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

6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102793592) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102793592
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CCCC(c2nc(N3CC4CCCNC4C3)n[nH]2)CC1
InChIInChI=1S/C16H27N5/c1-2-4-7-12(6-3-1)15-18-16(20-19-15)21-10-13-8-5-9-17-14(13)11-21/h12-14,17H,1-11H2,(H,18,19,20)
InChIKeyLBAAGLVDFLHXQT-UHFFFAOYSA-N
XLogP2.43
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3,5-dimethylpiperazine
CID 102797265
6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793725
6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793630
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
4-[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1H-1,2,4-triazol-5-yl]butan-2-ol
CID 102793729
6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793653
6-[5-(5-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793662
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine
CID 53257801
6-[5-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793612
6-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793699
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
1-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-4-methylpiperidin-3-amine
CID 102798989

Frequently Asked Questions

What is the IUPAC name of 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102793592) is 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C1CCCC(c2nc(N3CC4CCCNC4C3)n[nH]2)CC1.
What is the InChIKey of 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is LBAAGLVDFLHXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-2-4-7-12(6-3-1)15-18-16(20-19-15)21-10-13-8-5-9-17-14(13)11-21/h12-14,17H,1-11H2,(H,18,19,20).
What are the key properties of 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 289.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102793592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).