1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C50H42FN16O5+ — CID 123462327

About 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123462327) has the molecular formula C50H42FN16O5+ and a molecular weight of 965.99 g/mol. Its IUPAC name is 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123462327
• Molecular Formula: C50H42FN16O5+
• Molecular Weight: 965.99 g/mol
• Exact Mass: 965.35
• IUPAC Name: 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cc(-[n+]5cc(F)c6c(C(=O)C(=O)N7CCN(c8cccc9cccnc89)CC7)c[nH]c6c5-n5ccnn5)cc5ccncc45)CC3)c12
• InChI: InChI=1S/C50H41FN16O5/c1-29-57-28-67(59-29)47-43-41(39(72-2)26-56-47)35(25-54-43)46(69)50(71)64-19-15-62(16-20-64)38-22-32(21-31-8-10-52-23-33(31)38)65-27-36(51)40-34(24-55-44(40)48(65)66-12-11-58-60-66)45(68)49(70)63-17-13-61(14-18-63)37-7-3-5-30-6-4-9-53-42(30)37/h3-12,21-28H,13-20H2,1-2H3,(H,54,56,69)/p+1
• InChIKey: WOPUWFSDKMXNGA-UHFFFAOYSA-O
• XLogP: 4.10
• TPSA: 226.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.99
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123462327) is 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4cc(-[n+]5cc(F)c6c(C(=O)C(=O)N7CCN(c8cccc9cccnc89)CC7)c[nH]c6c5-n5ccnn5)cc5ccncc45)CC3)c12.

What is the InChIKey of 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is WOPUWFSDKMXNGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H41FN16O5/c1-29-57-28-67(59-29)47-43-41(39(72-2)26-56-47)35(25-54-43)46(69)50(71)64-19-15-62(16-20-64)38-22-32(21-31-8-10-52-23-33(31)38)65-27-36(51)40-34(24-55-44(40)48(65)66-12-11-58-60-66)45(68)49(70)63-17-13-61(14-18-63)37-7-3-5-30-6-4-9-53-42(30)37/h3-12,21-28H,13-20H2,1-2H3,(H,54,56,69)/p+1.

What are the key properties of 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 965.99 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[4-fluoro-3-[2-oxo-2-(4-quinolin-8-ylpiperazin-1-yl)acetyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]isoquinolin-8-yl]piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 123462327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).