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

C27H24N6O4 — CID 5279757

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

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (PubChem CID 5279757) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
• PubChem CID: 5279757
• Molecular Formula: C27H24N6O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
• SMILES: COc1ccc(-c2noc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nccc5ccccc45)CC3)c12
• InChI: InChI=1S/C27H24N6O4/c1-16-30-25(31-37-16)19-7-8-21(36-2)22-20(15-29-23(19)22)24(34)27(35)33-13-11-32(12-14-33)26-18-6-4-3-5-17(18)9-10-28-26/h3-10,15,29H,11-14H2,1-2H3
• InChIKey: YGIVFOGEPDGNDF-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 117.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
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-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione (CID 5279757) is 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is COc1ccc(-c2noc(C)n2)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-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione?

The InChIKey is YGIVFOGEPDGNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4/c1-16-30-25(31-37-16)19-7-8-21(36-2)22-20(15-29-23(19)22)24(34)27(35)33-13-11-32(12-14-33)26-18-6-4-3-5-17(18)9-10-28-26/h3-10,15,29H,11-14H2,1-2H3.

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

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione has a molecular weight of 496.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 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-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).