2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

C21H27N5O3 — CID 120824262

IUPAC2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C21H27N5O3/c1-14(27)16-3-4-18(29-2)17(11-16)12-20(28)25-8-5-15(6-9-25)21-24-23-19-13-22-7-10-26(19)21/h3-4,11,15,22H,5-10,12-13H2,1-2H3
InChIKeyJJVZRIJZXPIWAV-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.54
Rot. Bonds5

About 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone

2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (PubChem CID 120824262) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
PubChem CID120824262
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CC(=O)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C21H27N5O3/c1-14(27)16-3-4-18(29-2)17(11-16)12-20(28)25-8-5-15(6-9-25)21-24-23-19-13-22-7-10-26(19)21/h3-4,11,15,22H,5-10,12-13H2,1-2H3
InChIKeyJJVZRIJZXPIWAV-UHFFFAOYSA-N
XLogP1.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone (CID 120824262) is 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is COc1ccc(C(C)=O)cc1CC(=O)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is JJVZRIJZXPIWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(27)16-3-4-18(29-2)17(11-16)12-20(28)25-8-5-15(6-9-25)21-24-23-19-13-22-7-10-26(19)21/h3-4,11,15,22H,5-10,12-13H2,1-2H3.
What are the key properties of 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone?
2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 120824262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).