1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone

C18H27N5O2 — CID 134799049

IUPAC1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc3n2C(C(=O)N2CCCCC2)CC3)CC1
InChIInChI=1S/C18H27N5O2/c1-13(24)21-11-7-14(8-12-21)17-20-19-16-6-5-15(23(16)17)18(25)22-9-3-2-4-10-22/h14-15H,2-12H2,1H3
InChIKeyCIIOFLWVXWKMMJ-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.50
Rot. Bonds2

About 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone

1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 134799049) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID134799049
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc3n2C(C(=O)N2CCCCC2)CC3)CC1
InChIInChI=1S/C18H27N5O2/c1-13(24)21-11-7-14(8-12-21)17-20-19-16-6-5-15(23(16)17)18(25)22-9-3-2-4-10-22/h14-15H,2-12H2,1H3
InChIKeyCIIOFLWVXWKMMJ-UHFFFAOYSA-N
XLogP1.50
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone (CID 134799049) is 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nnc3n2C(C(=O)N2CCCCC2)CC3)CC1.
What is the InChIKey of 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is CIIOFLWVXWKMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(24)21-11-7-14(8-12-21)17-20-19-16-6-5-15(23(16)17)18(25)22-9-3-2-4-10-22/h14-15H,2-12H2,1H3.
What are the key properties of 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 345.45 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(piperidine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134799049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).