1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C85H88BrN31O11 — CID 157133230

About 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 157133230) has the molecular formula C85H88BrN31O11 and a molecular weight of 1799.75 g/mol. Its IUPAC name is 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 157133230
• Molecular Formula: C85H88BrN31O11
• Molecular Weight: 1799.75 g/mol
• Exact Mass: 1797.65
• IUPAC Name: 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.COc1cnc(-c2ccc(N3CCNCC3)cc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.COc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12
• InChI: InChI=1S/C35H39N11O5.C30H31N11O3.C20H18BrN9O3/c1-35(2,3)51-34(49)45-19-13-42(14-20-45)24-10-8-23(9-11-24)29-30-28(26(50-4)22-38-29)25(21-37-30)31(47)32(48)43-15-17-44(18-16-43)33-39-40-41-46(33)27-7-5-6-12-36-27;1-44-23-19-34-26(20-5-7-21(8-6-20)38-12-10-31-11-13-38)27-25(23)22(18-33-27)28(42)29(43)39-14-16-40(17-15-39)30-35-36-37-41(30)24-4-2-3-9-32-24;1-33-13-11-24-18(21)16-15(13)12(10-23-16)17(31)19(32)28-6-8-29(9-7-28)20-25-26-27-30(20)14-4-2-3-5-22-14/h5-12,21-22,37H,13-20H2,1-4H3;2-9,18-19,31,33H,10-17H2,1H3;2-5,10-11,23H,6-9H2,1H3
• InChIKey: AJHWJQAOKUAULD-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 453.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 157133230) is 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.COc1cnc(-c2ccc(N3CCNCC3)cc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.COc1cnc(Br)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.

What is the InChIKey of 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is AJHWJQAOKUAULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N11O5.C30H31N11O3.C20H18BrN9O3/c1-35(2,3)51-34(49)45-19-13-42(14-20-45)24-10-8-23(9-11-24)29-30-28(26(50-4)22-38-29)25(21-37-30)31(47)32(48)43-15-17-44(18-16-43)33-39-40-41-46(33)27-7-5-6-12-36-27;1-44-23-19-34-26(20-5-7-21(8-6-20)38-12-10-31-11-13-38)27-25(23)22(18-33-27)28(42)29(43)39-14-16-40(17-15-39)30-35-36-37-41(30)24-4-2-3-9-32-24;1-33-13-11-24-18(21)16-15(13)12(10-23-16)17(31)19(32)28-6-8-29(9-7-28)20-25-26-27-30(20)14-4-2-3-5-22-14/h5-12,21-22,37H,13-20H2,1-4H3;2-9,18-19,31,33H,10-17H2,1H3;2-5,10-11,23H,6-9H2,1H3.

What are the key properties of 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?

1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 1799.75 g/mol, XLogP of 5.98, 19 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-bromo-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione;tert-butyl 4-[4-[4-methoxy-3-[2-oxo-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]phenyl]piperazine-1-carboxylate;1-[4-methoxy-7-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 157133230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).