1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone

C24H24N8O2 — CID 163689356

About 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone

1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone (PubChem CID 163689356) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone
• PubChem CID: 163689356
• Molecular Formula: C24H24N8O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone
• SMILES: [H]/N=C(\C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cnc(C)n3)ncc(C)c12
• InChI: InChI=1S/C24H24N8O2/c1-15-12-27-22(32-14-28-16(2)29-32)21-19(15)18(13-26-21)20(25)24(34)31-10-8-30(9-11-31)23(33)17-6-4-3-5-7-17/h3-7,12-14,25-26H,8-11H2,1-2H3/b25-20-
• InChIKey: JRPPDDOIWJBEGA-QQTULTPQSA-N
• XLogP: 2.11
• TPSA: 123.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone (CID 163689356) is 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone is [H]/N=C(\C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cnc(C)n3)ncc(C)c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

The InChIKey is JRPPDDOIWJBEGA-QQTULTPQSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-15-12-27-22(32-14-28-16(2)29-32)21-19(15)18(13-26-21)20(25)24(34)31-10-8-30(9-11-31)23(33)17-6-4-3-5-7-17/h3-7,12-14,25-26H,8-11H2,1-2H3/b25-20-.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone?

1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone has a molecular weight of 456.51 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-imino-2-[4-methyl-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethanone is sourced from PubChem (CID 163689356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).