1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C26H21N5O4 — CID 142160234

About 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 142160234) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 142160234
• Molecular Formula: C26H21N5O4
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: C=C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccc(=O)[nH]c3)nccc12
• InChI: InChI=1S/C26H21N5O4/c1-16-15-30(25(34)17-5-3-2-4-6-17)11-12-31(16)26(35)24(33)20-14-29-23-19(20)9-10-27-22(23)18-7-8-21(32)28-13-18/h2-10,13-14,29H,1,11-12,15H2,(H,28,32)
• InChIKey: SNRCVJDSIXRRQH-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 142160234) is 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is C=C1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ccc(=O)[nH]c3)nccc12.

What is the InChIKey of 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is SNRCVJDSIXRRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-16-15-30(25(34)17-5-3-2-4-6-17)11-12-31(16)26(35)24(33)20-14-29-23-19(20)9-10-27-22(23)18-7-8-21(32)28-13-18/h2-10,13-14,29H,1,11-12,15H2,(H,28,32).

What are the key properties of 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 467.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoyl-2-methylidenepiperazin-1-yl)-2-[7-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 142160234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).