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

C25H25N7O5 — CID 15958847

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958847) has the molecular formula C25H25N7O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958847
• Molecular Formula: C25H25N7O5
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C25H25N7O5/c1-36-14-19-28-15-32(29-19)23-21-20(18(37-2)13-27-23)17(12-26-21)22(33)25(35)31-10-8-30(9-11-31)24(34)16-6-4-3-5-7-16/h3-7,12-13,15,26H,8-11,14H2,1-2H3
• InChIKey: JUMGSFWCTIXOLS-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 135.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
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-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958847) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.

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

The InChIKey is JUMGSFWCTIXOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O5/c1-36-14-19-28-15-32(29-19)23-21-20(18(37-2)13-27-23)17(12-26-21)22(33)25(35)31-10-8-30(9-11-31)24(34)16-6-4-3-5-7-16/h3-7,12-13,15,26H,8-11,14H2,1-2H3.

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 503.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-(methoxymethyl)-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).