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

C18H28N6O2 — CID 134797372

IUPAC1-[4-[5-(4-methylpiperazine-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)N2CCN(C)CC2)CC3)CC1
InChIInChI=1S/C18H28N6O2/c1-13(25)22-7-5-14(6-8-22)17-20-19-16-4-3-15(24(16)17)18(26)23-11-9-21(2)10-12-23/h14-15H,3-12H2,1-2H3
InChIKeyOVQJSMHGPFYCJC-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.27
Rot. Bonds2

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

1-[4-[5-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 134797372) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[4-[5-(4-methylpiperazine-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-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID134797372
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-[4-[5-(4-methylpiperazine-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)N2CCN(C)CC2)CC3)CC1
InChIInChI=1S/C18H28N6O2/c1-13(25)22-7-5-14(6-8-22)17-20-19-16-4-3-15(24(16)17)18(26)23-11-9-21(2)10-12-23/h14-15H,3-12H2,1-2H3
InChIKeyOVQJSMHGPFYCJC-UHFFFAOYSA-N
XLogP0.27
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-methylpiperazine-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-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone (CID 134797372) is 1-[4-[5-(4-methylpiperazine-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-(4-methylpiperazine-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-(4-methylpiperazine-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)N2CCN(C)CC2)CC3)CC1.
What is the InChIKey of 1-[4-[5-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is OVQJSMHGPFYCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-13(25)22-7-5-14(6-8-22)17-20-19-16-4-3-15(24(16)17)18(26)23-11-9-21(2)10-12-23/h14-15H,3-12H2,1-2H3.
What are the key properties of 1-[4-[5-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[5-(4-methylpiperazine-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 360.46 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-methylpiperazine-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 134797372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).