1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone

C21H29N5O3 — CID 110262119

About 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone

1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone (PubChem CID 110262119) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
• PubChem CID: 110262119
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
• SMILES: COc1cccc(OC)c1CN1CCn2c(nnc2C2CCCN(C(C)=O)C2)C1
• InChI: InChI=1S/C21H29N5O3/c1-15(27)25-9-5-6-16(12-25)21-23-22-20-14-24(10-11-26(20)21)13-17-18(28-2)7-4-8-19(17)29-3/h4,7-8,16H,5-6,9-14H2,1-3H3
• InChIKey: WJHXEWNTGCXFBM-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone (CID 110262119) is 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone is COc1cccc(OC)c1CN1CCn2c(nnc2C2CCCN(C(C)=O)C2)C1.

What is the InChIKey of 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

The InChIKey is WJHXEWNTGCXFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15(27)25-9-5-6-16(12-25)21-23-22-20-14-24(10-11-26(20)21)13-17-18(28-2)7-4-8-19(17)29-3/h4,7-8,16H,5-6,9-14H2,1-3H3.

What are the key properties of 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?

1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 399.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(2,6-dimethoxyphenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110262119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).