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

C26H25N9O4 — CID 6419168

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-methoxyphthalazin-1-yl)piperazin-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-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 6419168) has the molecular formula C26H25N9O4 and a molecular weight of 527.55 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-(4-methoxyphthalazin-1-yl)piperazin-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-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 6419168
• Molecular Formula: C26H25N9O4
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.20
• IUPAC Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1nnc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc12
• InChI: InChI=1S/C26H25N9O4/c1-15-29-14-35(32-15)24-21-20(19(38-2)13-28-24)18(12-27-21)22(36)26(37)34-10-8-33(9-11-34)23-16-6-4-5-7-17(16)25(39-3)31-30-23/h4-7,12-14,27H,8-11H2,1-3H3
• InChIKey: FQTAEHKPLQSWCN-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 144.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(4-methoxyphthalazin-1-yl)piperazin-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-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione (CID 6419168) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-methoxyphthalazin-1-yl)piperazin-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-(4-methoxyphthalazin-1-yl)piperazin-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-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione is COc1nnc(N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc12.

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-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is FQTAEHKPLQSWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O4/c1-15-29-14-35(32-15)24-21-20(19(38-2)13-28-24)18(12-27-21)22(36)26(37)34-10-8-33(9-11-34)23-16-6-4-5-7-17(16)25(39-3)31-30-23/h4-7,12-14,27H,8-11H2,1-3H3.

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-(4-methoxyphthalazin-1-yl)piperazin-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-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 527.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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-(4-methoxyphthalazin-1-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 6419168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).