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

C25H23N9O3 — CID 5279792

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

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5279792) has the molecular formula C25H23N9O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione
• PubChem CID: 5279792
• Molecular Formula: C25H23N9O3
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nncc5ccccc45)CC3)c12
• InChI: InChI=1S/C25H23N9O3/c1-15-28-14-34(31-15)24-21-20(19(37-2)13-27-24)18(12-26-21)22(35)25(36)33-9-7-32(8-10-33)23-17-6-4-3-5-16(17)11-29-30-23/h3-6,11-14,26H,7-10H2,1-2H3
• InChIKey: OIGIYCRSGKJMLO-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione (CID 5279792) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione.

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

The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nncc5ccccc45)CC3)c12.

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

The InChIKey is OIGIYCRSGKJMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O3/c1-15-28-14-34(31-15)24-21-20(19(37-2)13-27-24)18(12-26-21)22(35)25(36)33-9-7-32(8-10-33)23-17-6-4-3-5-16(17)11-29-30-23/h3-6,11-14,26H,7-10H2,1-2H3.

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

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 497.52 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phthalazin-1-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5279792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).