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

C32H38N10O8 — CID 146231455

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

1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 146231455) has the molecular formula C32H38N10O8 and a molecular weight of 690.72 g/mol. Its IUPAC name is 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
• PubChem CID: 146231455
• Molecular Formula: C32H38N10O8
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.29
• IUPAC Name: 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(COCCOCCOCCOCCN=[N+]=[N-])n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C32H38N10O8/c1-46-25-20-35-30(42-22-36-26(38-42)21-50-18-17-49-16-15-48-14-13-47-12-7-37-39-33)28-27(25)24(19-34-28)29(43)32(45)41-10-8-40(9-11-41)31(44)23-5-3-2-4-6-23/h2-6,19-20,22,34H,7-18,21H2,1H3
• InChIKey: JJBZJALJGHOUMJ-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 211.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?

The IUPAC name of 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 146231455) is 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

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

The canonical SMILES for 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is COc1cnc(-n2cnc(COCCOCCOCCOCCN=[N+]=[N-])n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

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

The InChIKey is JJBZJALJGHOUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N10O8/c1-46-25-20-35-30(42-22-36-26(38-42)21-50-18-17-49-16-15-48-14-13-47-12-7-37-39-33)28-27(25)24(19-34-28)29(43)32(45)41-10-8-40(9-11-41)31(44)23-5-3-2-4-6-23/h2-6,19-20,22,34H,7-18,21H2,1H3.

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

1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 690.72 g/mol, XLogP of 2.20, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 146231455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).