1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione

C23H21N9O3 — CID 90048486

About 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione (PubChem CID 90048486) has the molecular formula C23H21N9O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione
• PubChem CID: 90048486
• Molecular Formula: C23H21N9O3
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.18
• IUPAC Name: 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione
• SMILES: COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCN4C(c5ccccc5)=NNC4C3)c12
• InChI: InChI=1S/C23H21N9O3/c1-35-16-12-25-22(32-8-7-26-29-32)19-18(16)15(11-24-19)20(33)23(34)30-9-10-31-17(13-30)27-28-21(31)14-5-3-2-4-6-14/h2-8,11-12,17,24,27H,9-10,13H2,1H3
• InChIKey: BVUDOFAOMHIJIW-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 133.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
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-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione?

The IUPAC name of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione (CID 90048486) is 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione.

What is the SMILES notation for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione?

The canonical SMILES for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione is COc1cnc(-n2ccnn2)c2[nH]cc(C(=O)C(=O)N3CCN4C(c5ccccc5)=NNC4C3)c12.

What is the InChIKey of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione?

The InChIKey is BVUDOFAOMHIJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O3/c1-35-16-12-25-22(32-8-7-26-29-32)19-18(16)15(11-24-19)20(33)23(34)30-9-10-31-17(13-30)27-28-21(31)14-5-3-2-4-6-14/h2-8,11-12,17,24,27H,9-10,13H2,1H3.

What are the key properties of 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione?

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione has a molecular weight of 471.48 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 90048486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).