1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C21H21N8O4- — CID 89320240

About 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 89320240) has the molecular formula C21H21N8O4- and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 89320240
• Molecular Formula: C21H21N8O4-
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.17
• IUPAC Name: 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COC1=C2C(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)=CNC2N([O-])C=C1
• InChI: InChI=1S/C21H21N8O4/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/h2-8,13,19,22H,9-12H2,1H3/q-1
• InChIKey: XWFIHTULDAFUGP-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 89320240) is 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is COC1=C2C(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)=CNC2N([O-])C=C1.

What is the InChIKey of 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is XWFIHTULDAFUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N8O4/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/h2-8,13,19,22H,9-12H2,1H3/q-1.

What are the key properties of 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 449.45 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxy-7-oxido-1,7a-dihydropyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 89320240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).