1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C26H23ClN8O3 — CID 5279800

About 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279800) has the molecular formula C26H23ClN8O3 and a molecular weight of 530.98 g/mol. Its IUPAC name is 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5279800
• Molecular Formula: C26H23ClN8O3
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(Cl)cc5ccccc45)CC3)c12
• InChI: InChI=1S/C26H23ClN8O3/c1-15-30-14-35(32-15)25-22-21(19(38-2)13-29-25)18(12-28-22)23(36)26(37)34-9-7-33(8-10-34)24-17-6-4-3-5-16(17)11-20(27)31-24/h3-6,11-14,28H,7-10H2,1-2H3
• InChIKey: AZSIWZFBWFFCFY-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 122.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279800) is 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nc(Cl)cc5ccccc45)CC3)c12.

What is the InChIKey of 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is AZSIWZFBWFFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O3/c1-15-30-14-35(32-15)25-22-21(19(38-2)13-29-25)18(12-28-22)23(36)26(37)34-9-7-33(8-10-34)24-17-6-4-3-5-16(17)11-20(27)31-24/h3-6,11-14,28H,7-10H2,1-2H3.

What are the key properties of 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 530.98 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).