3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde

C25H22ClN7O4 — CID 163682365

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde (PubChem CID 163682365) has the molecular formula C25H22ClN7O4 and a molecular weight of 519.95 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde
• PubChem CID: 163682365
• Molecular Formula: C25H22ClN7O4
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.14
• IUPAC Name: 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde
• SMILES: Cc1ncn(-c2ncc(C=O)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)cn(CCl)c23)n1
• InChI: InChI=1S/C25H22ClN7O4/c1-16-28-15-33(29-16)23-21-20(18(13-34)11-27-23)19(12-32(21)14-26)22(35)25(37)31-9-7-30(8-10-31)24(36)17-5-3-2-4-6-17/h2-6,11-13,15H,7-10,14H2,1H3
• InChIKey: JLXHXAMMSBOLMX-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 123.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde?

The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde (CID 163682365) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde.

What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde?

The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde is Cc1ncn(-c2ncc(C=O)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)cn(CCl)c23)n1.

What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde?

The InChIKey is JLXHXAMMSBOLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O4/c1-16-28-15-33(29-16)23-21-20(18(13-34)11-27-23)19(12-32(21)14-26)22(35)25(37)31-9-7-30(8-10-31)24(36)17-5-3-2-4-6-17/h2-6,11-13,15H,7-10,14H2,1H3.

What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde?

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde has a molecular weight of 519.95 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1-(chloromethyl)-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridine-4-carbaldehyde is sourced from PubChem (CID 163682365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).