1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione

C24H24N8O4 — CID 10480640

About 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione

1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione (PubChem CID 10480640) has the molecular formula C24H24N8O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione
• PubChem CID: 10480640
• Molecular Formula: C24H24N8O4
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.19
• IUPAC Name: 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
• InChI: InChI=1S/C24H24N8O4/c1-14-12-30(8-9-31(14)22(34)15-6-4-3-5-7-15)23(35)20(33)16-10-26-19-18(16)17(36-2)11-27-21(19)32-13-28-24(25)29-32/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H2,25,29)/t14-/m1/s1
• InChIKey: DFKJUTRDCFJSAK-CQSZACIVSA-N
• XLogP: 1.29
• TPSA: 152.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione (CID 10480640) is 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(N)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.

What is the InChIKey of 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?

The InChIKey is DFKJUTRDCFJSAK-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24N8O4/c1-14-12-30(8-9-31(14)22(34)15-6-4-3-5-7-15)23(35)20(33)16-10-26-19-18(16)17(36-2)11-27-21(19)32-13-28-24(25)29-32/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3,(H2,25,29)/t14-/m1/s1.

What are the key properties of 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione?

1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione has a molecular weight of 488.51 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-amino-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 10480640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).