1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine

C63H62N20O14 — CID 161196865

About 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine

1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine (PubChem CID 161196865) has the molecular formula C63H62N20O14 and a molecular weight of 1323.31 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine
• PubChem CID: 161196865
• Molecular Formula: C63H62N20O14
• Molecular Weight: 1323.31 g/mol
• Exact Mass: 1322.48
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine
• SMILES: COc1ccn(O)c2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c1-2.COc1ccn(O)c2ncc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c1-2.COc1ccn(O)c2ncc(C(=O)C(=O)O)c1-2.c1ccc(-n2nnnc2N2CCNCC2)cc1
• InChI: InChI=1S/C21H20N8O4.C21H20N4O5.C11H14N6.C10H8N2O5/c1-33-16-7-8-28(32)19-17(16)15(13-22-19)18(30)20(31)26-9-11-27(12-10-26)21-23-24-25-29(21)14-5-3-2-4-6-14;1-30-16-7-8-25(29)19-17(16)15(13-22-19)18(26)21(28)24-11-9-23(10-12-24)20(27)14-5-3-2-4-6-14;1-2-4-10(5-3-1)17-11(13-14-15-17)16-8-6-12-7-9-16;1-17-6-2-3-12(16)9-7(6)5(4-11-9)8(13)10(14)15/h2-8,13,32H,9-12H2,1H3;2-8,13,29H,9-12H2,1H3;1-5,12H,6-9H2;2-4,16H,1H3,(H,14,15)
• InChIKey: ZVCLGDFIPJWLKK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 396.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.31
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine (CID 161196865) is 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine is COc1ccn(O)c2ncc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c1-2.COc1ccn(O)c2ncc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)c1-2.COc1ccn(O)c2ncc(C(=O)C(=O)O)c1-2.c1ccc(-n2nnnc2N2CCNCC2)cc1.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine?

The InChIKey is ZVCLGDFIPJWLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O4.C21H20N4O5.C11H14N6.C10H8N2O5/c1-33-16-7-8-28(32)19-17(16)15(13-22-19)18(30)20(31)26-9-11-27(12-10-26)21-23-24-25-29(21)14-5-3-2-4-6-14;1-30-16-7-8-25(29)19-17(16)15(13-22-19)18(26)21(28)24-11-9-23(10-12-24)20(27)14-5-3-2-4-6-14;1-2-4-10(5-3-1)17-11(13-14-15-17)16-8-6-12-7-9-16;1-17-6-2-3-12(16)9-7(6)5(4-11-9)8(13)10(14)15/h2-8,13,32H,9-12H2,1H3;2-8,13,29H,9-12H2,1H3;1-5,12H,6-9H2;2-4,16H,1H3,(H,14,15).

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine?

1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine has a molecular weight of 1323.31 g/mol, XLogP of 2.72, 14 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione;2-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-oxoacetic acid;1-(7-hydroxy-4-methoxypyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;1-(1-phenyltetrazol-5-yl)piperazine is sourced from PubChem (CID 161196865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).