About 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine
1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine (PubChem CID 135685728) has the molecular formula C36H32N6O
and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine.
Molecular Properties
| Compound Name | 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine |
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| PubChem CID | 135685728 |
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| Molecular Formula | C36H32N6O |
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| Molecular Weight | 564.69 g/mol |
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| Exact Mass | 564.26 |
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| IUPAC Name | 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine |
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| SMILES | COc1ccc(Cn2nc(-c3nc4c(CNCC5CC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1 |
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| InChI | InChI=1S/C36H32N6O/c1-43-28-14-11-24(12-15-28)22-42-33-16-13-25(31-21-38-19-26-5-2-3-7-29(26)31)17-30(33)35(41-42)36-39-32-8-4-6-27(34(32)40-36)20-37-18-23-9-10-23/h2-8,11-17,19,21,23,37H,9-10,18,20,22H2,1H3,(H,39,40) |
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| InChIKey | UJQJUTOSEDKGHV-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 80.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.69 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine?
The IUPAC name of 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine (CID 135685728) is 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine is COc1ccc(Cn2nc(-c3nc4c(CNCC5CC5)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine?
The InChIKey is UJQJUTOSEDKGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O/c1-43-28-14-11-24(12-15-28)22-42-33-16-13-25(31-21-38-19-26-5-2-3-7-29(26)31)17-30(33)35(41-42)36-39-32-8-4-6-27(34(32)40-36)20-37-18-23-9-10-23/h2-8,11-17,19,21,23,37H,9-10,18,20,22H2,1H3,(H,39,40).
What are the key properties of 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine?
1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine has a molecular weight of 564.69 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 135685728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).