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

C26H27N7O3 — CID 86274793

About 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)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-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 86274793) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 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-(1-phenylcyclopropyl)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-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 86274793
• Molecular Formula: C26H27N7O3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.22
• IUPAC Name: 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C4(c5ccccc5)CC4)CC3)c12
• InChI: InChI=1S/C26H27N7O3/c1-17-29-16-33(30-17)24-22-21(20(36-2)15-28-24)19(14-27-22)23(34)25(35)31-10-12-32(13-11-31)26(8-9-26)18-6-4-3-5-7-18/h3-7,14-16,27H,8-13H2,1-2H3
• InChIKey: DOWGZZYLACUOIL-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(1-phenylcyclopropyl)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-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione (CID 86274793) is 1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)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-(1-phenylcyclopropyl)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-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C4(c5ccccc5)CC4)CC3)c12.

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

The InChIKey is DOWGZZYLACUOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-17-29-16-33(30-17)24-22-21(20(36-2)15-28-24)19(14-27-22)23(34)25(35)31-10-12-32(13-11-31)26(8-9-26)18-6-4-3-5-7-18/h3-7,14-16,27H,8-13H2,1-2H3.

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-(1-phenylcyclopropyl)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-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 485.55 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 86274793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).