1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C28H28N8O4 — CID 15958767

About 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 15958767) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 15958767
• Molecular Formula: C28H28N8O4
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cnc(N3CCCC3)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12
• InChI: InChI=1S/C28H28N8O4/c1-40-21-16-33-24(20-15-31-22(17-30-20)34-8-4-5-9-34)25-23(21)18(14-32-25)26(37)28(39)36-12-10-35(11-13-36)27(38)19-6-2-3-7-29-19/h2-3,6-7,14-17,32H,4-5,8-13H2,1H3
• InChIKey: RGUVVWCYRWZWBP-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 137.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 15958767) is 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2cnc(N3CCCC3)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccn4)CC3)c12.

What is the InChIKey of 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is RGUVVWCYRWZWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-40-21-16-33-24(20-15-31-22(17-30-20)34-8-4-5-9-34)25-23(21)18(14-32-25)26(37)28(39)36-12-10-35(11-13-36)27(38)19-6-2-3-7-29-19/h2-3,6-7,14-17,32H,4-5,8-13H2,1H3.

What are the key properties of 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?

1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 540.58 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-(5-pyrrolidin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 15958767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).