3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C18H26N4O3 — CID 134789673

IUPAC3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C3CCN(C(=O)C4CCCCC4)CC3)n21
InChIInChI=1S/C18H26N4O3/c23-17(13-4-2-1-3-5-13)21-10-8-12(9-11-21)16-20-19-15-7-6-14(18(24)25)22(15)16/h12-14H,1-11H2,(H,24,25)
InChIKeyIKJPEGUFKZWYEK-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.14
Rot. Bonds3

About 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 134789673) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID134789673
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C3CCN(C(=O)C4CCCCC4)CC3)n21
InChIInChI=1S/C18H26N4O3/c23-17(13-4-2-1-3-5-13)21-10-8-12(9-11-21)16-20-19-15-7-6-14(18(24)25)22(15)16/h12-14H,1-11H2,(H,24,25)
InChIKeyIKJPEGUFKZWYEK-UHFFFAOYSA-N
XLogP2.14
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 134789673) is 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is O=C(O)C1CCc2nnc(C3CCN(C(=O)C4CCCCC4)CC3)n21.
What is the InChIKey of 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is IKJPEGUFKZWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-17(13-4-2-1-3-5-13)21-10-8-12(9-11-21)16-20-19-15-7-6-14(18(24)25)22(15)16/h12-14H,1-11H2,(H,24,25).
What are the key properties of 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 134789673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).