1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

C31H26N8O3 — CID 5279759

About 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 5279759) has the molecular formula C31H26N8O3 and a molecular weight of 558.60 g/mol. Its IUPAC name is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
• PubChem CID: 5279759
• Molecular Formula: C31H26N8O3
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
• SMILES: COc1ccc(-c2nc(-c3cccnc3)n[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
• InChI: InChI=1S/C31H26N8O3/c1-42-24-9-8-22(29-35-28(36-37-29)20-6-4-11-32-17-20)26-25(24)23(18-34-26)27(40)31(41)39-15-13-38(14-16-39)30-21-7-3-2-5-19(21)10-12-33-30/h2-12,17-18,34H,13-16H2,1H3,(H,35,36,37)
• InChIKey: IWIBJEVCURFCLV-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 5279759) is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is COc1ccc(-c2nc(-c3cccnc3)n[nH]2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12.

What is the InChIKey of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?

The InChIKey is IWIBJEVCURFCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O3/c1-42-24-9-8-22(29-35-28(36-37-29)20-6-4-11-32-17-20)26-25(24)23(18-34-26)27(40)31(41)39-15-13-38(14-16-39)30-21-7-3-2-5-19(21)10-12-33-30/h2-12,17-18,34H,13-16H2,1H3,(H,35,36,37).

What are the key properties of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione?

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 558.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).