About 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline
8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline (PubChem CID 140988999) has the molecular formula C58H32N12
and a molecular weight of 896.98 g/mol. Its IUPAC name is 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline.
Molecular Properties
| Compound Name | 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline |
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| PubChem CID | 140988999 |
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| Molecular Formula | C58H32N12 |
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| Molecular Weight | 896.98 g/mol |
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| Exact Mass | 896.29 |
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| IUPAC Name | 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline |
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| SMILES | c1ccc2nc(-c3c(-c4nncc5ccccc45)c(-c4ccc5ncccc5n4)c4c(-c5cnc6ccccc6n5)c(-c5ncc6ccccc6n5)nnc4c3-c3nccc4ccccc34)ccc2c1 |
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| InChI | InChI=1S/C58H32N12/c1-5-16-37-33(12-1)27-29-60-54(37)53-49(45-24-23-34-13-3-7-18-39(34)64-45)51(55-38-17-6-2-14-35(38)31-63-68-55)48(46-26-25-42-44(65-46)22-11-28-59-42)52-50(47-32-61-41-20-9-10-21-43(41)66-47)57(70-69-56(52)53)58-62-30-36-15-4-8-19-40(36)67-58/h1-32H |
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| InChIKey | GTPPNXWXAGYLPM-UHFFFAOYSA-N |
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| XLogP | 12.50 |
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| TPSA | 154.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 896.98 |
| LogP ≤ 5 | 12.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Analyze 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline?
The IUPAC name of 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline (CID 140988999) is 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline.
What is the SMILES notation for 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline?
The canonical SMILES for 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline is c1ccc2nc(-c3c(-c4nncc5ccccc45)c(-c4ccc5ncccc5n4)c4c(-c5cnc6ccccc6n5)c(-c5ncc6ccccc6n5)nnc4c3-c3nccc4ccccc34)ccc2c1.
What is the InChIKey of 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline?
The InChIKey is GTPPNXWXAGYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N12/c1-5-16-37-33(12-1)27-29-60-54(37)53-49(45-24-23-34-13-3-7-18-39(34)64-45)51(55-38-17-6-2-14-35(38)31-63-68-55)48(46-26-25-42-44(65-46)22-11-28-59-42)52-50(47-32-61-41-20-9-10-21-43(41)66-47)57(70-69-56(52)53)58-62-30-36-15-4-8-19-40(36)67-58/h1-32H.
What are the key properties of 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline?
8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline has a molecular weight of 896.98 g/mol, XLogP of 12.50, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isoquinolin-1-yl-5-(1,5-naphthyridin-2-yl)-6-phthalazin-1-yl-3-quinazolin-2-yl-7-quinolin-2-yl-4-quinoxalin-2-ylcinnoline is sourced from PubChem (CID 140988999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).