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

C24H21N9O3 — CID 5279788

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

1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 5279788) has the molecular formula C24H21N9O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
• PubChem CID: 5279788
• Molecular Formula: C24H21N9O3
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.18
• IUPAC Name: 1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
• SMILES: COc1cnc(-n2nccn2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5ccccc45)CC3)c12
• InChI: InChI=1S/C24H21N9O3/c1-36-18-13-26-23(33-29-6-7-30-33)20-19(18)16(12-25-20)21(34)24(35)32-10-8-31(9-11-32)22-15-4-2-3-5-17(15)27-14-28-22/h2-7,12-14,25H,8-11H2,1H3
• InChIKey: KRSMRFSDXOWKHD-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	1.63
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-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione (CID 5279788) is 1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione.

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

The canonical SMILES for 1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is COc1cnc(-n2nccn2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnc5ccccc45)CC3)c12.

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

The InChIKey is KRSMRFSDXOWKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9O3/c1-36-18-13-26-23(33-29-6-7-30-33)20-19(18)16(12-25-20)21(34)24(35)32-10-8-31(9-11-32)22-15-4-2-3-5-17(15)27-14-28-22/h2-7,12-14,25H,8-11H2,1H3.

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

1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 483.49 g/mol, XLogP of 1.63, 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-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 5279788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).