3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

C20H31N5O2 — CID 134799827

IUPAC3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)N1CCC(c2nnc3n2C(C(=O)NC2CCCCCC2)CC3)CC1
InChIInChI=1S/C20H31N5O2/c1-14(26)24-12-10-15(11-13-24)19-23-22-18-9-8-17(25(18)19)20(27)21-16-6-4-2-3-5-7-16/h15-17H,2-13H2,1H3,(H,21,27)
InChIKeyFQBMYLRGNMWYOX-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.33
Rot. Bonds3

About 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide

3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (PubChem CID 134799827) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
PubChem CID134799827
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
SMILESCC(=O)N1CCC(c2nnc3n2C(C(=O)NC2CCCCCC2)CC3)CC1
InChIInChI=1S/C20H31N5O2/c1-14(26)24-12-10-15(11-13-24)19-23-22-18-9-8-17(25(18)19)20(27)21-16-6-4-2-3-5-7-16/h15-17H,2-13H2,1H3,(H,21,27)
InChIKeyFQBMYLRGNMWYOX-UHFFFAOYSA-N
XLogP2.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide (CID 134799827) is 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is CC(=O)N1CCC(c2nnc3n2C(C(=O)NC2CCCCCC2)CC3)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
The InChIKey is FQBMYLRGNMWYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-14(26)24-12-10-15(11-13-24)19-23-22-18-9-8-17(25(18)19)20(27)21-16-6-4-2-3-5-7-16/h15-17H,2-13H2,1H3,(H,21,27).
What are the key properties of 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide?
3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-N-cycloheptyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide is sourced from PubChem (CID 134799827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).