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

C28H28N8O3 — CID 70842628

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

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 70842628) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 70842628
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2c1C(C(=O)C(=O)N1CCN(c3ncccc3-c3ccccc3)CC1)CN2
• InChI: InChI=1S/C28H28N8O3/c1-18-32-17-36(33-18)27-24-23(22(39-2)16-31-27)21(15-30-24)25(37)28(38)35-13-11-34(12-14-35)26-20(9-6-10-29-26)19-7-4-3-5-8-19/h3-10,16-17,21,30H,11-15H2,1-2H3
• InChIKey: WSAQXPRMRIHNFF-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	2.47
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)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione (CID 70842628) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)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)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2c1C(C(=O)C(=O)N1CCN(c3ncccc3-c3ccccc3)CC1)CN2.

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

The InChIKey is WSAQXPRMRIHNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-18-32-17-36(33-18)27-24-23(22(39-2)16-31-27)21(15-30-24)25(37)28(38)35-13-11-34(12-14-35)26-20(9-6-10-29-26)19-7-4-3-5-8-19/h3-10,16-17,21,30H,11-15H2,1-2H3.

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

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 524.59 g/mol, XLogP of 2.47, 6 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)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(3-phenyl-2-pyridinyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 70842628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).