1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C28H26N12O3 — CID 70842630

About 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 70842630) has the molecular formula C28H26N12O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 70842630
• Molecular Formula: C28H26N12O3
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.23
• IUPAC Name: 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cnc(-n3ccnc3)cn2)c2c1C(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccc3)CC1)CN2
• InChI: InChI=1S/C28H26N12O3/c1-43-21-15-33-24(20-14-31-22(16-30-20)39-8-7-29-17-39)25-23(21)19(13-32-25)26(41)27(42)37-9-11-38(12-10-37)28-34-35-36-40(28)18-5-3-2-4-6-18/h2-8,14-17,19,32H,9-13H2,1H3
• InChIKey: BMPAXZVRPRUWQC-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 161.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 70842630) is 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2cnc(-n3ccnc3)cn2)c2c1C(C(=O)C(=O)N1CCN(c3nnnn3-c3ccccc3)CC1)CN2.

What is the InChIKey of 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is BMPAXZVRPRUWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N12O3/c1-43-21-15-33-24(20-14-31-22(16-30-20)39-8-7-29-17-39)25-23(21)19(13-32-25)26(41)27(42)37-9-11-38(12-10-37)28-34-35-36-40(28)18-5-3-2-4-6-18/h2-8,14-17,19,32H,9-13H2,1H3.

What are the key properties of 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 578.60 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-imidazol-1-ylpyrazin-2-yl)-4-methoxy-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 70842630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).