About N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine
N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 135685733) has the molecular formula C36H34N6O
and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine.
Molecular Properties
| Compound Name | N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine |
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| PubChem CID | 135685733 |
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| Molecular Formula | C36H34N6O |
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| Molecular Weight | 566.71 g/mol |
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| Exact Mass | 566.28 |
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| IUPAC Name | N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine |
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| SMILES | COc1ccc(Cn2nc(-c3nc4c(CNC(C)(C)C)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1 |
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| InChI | InChI=1S/C36H34N6O/c1-36(2,3)38-20-26-9-7-11-31-33(26)40-35(39-31)34-29-18-24(30-21-37-19-25-8-5-6-10-28(25)30)14-17-32(29)42(41-34)22-23-12-15-27(43-4)16-13-23/h5-19,21,38H,20,22H2,1-4H3,(H,39,40) |
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| InChIKey | COGSVPYZNDFUTJ-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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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 | 7 |
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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 | 566.71 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine (CID 135685733) is N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine is COc1ccc(Cn2nc(-c3nc4c(CNC(C)(C)C)cccc4[nH]3)c3cc(-c4cncc5ccccc45)ccc32)cc1.
What is the InChIKey of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is COGSVPYZNDFUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O/c1-36(2,3)38-20-26-9-7-11-31-33(26)40-35(39-31)34-29-18-24(30-21-37-19-25-8-5-6-10-28(25)30)14-17-32(29)42(41-34)22-23-12-15-27(43-4)16-13-23/h5-19,21,38H,20,22H2,1-4H3,(H,39,40).
What are the key properties of N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 566.71 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-isoquinolin-4-yl-1-[(4-methoxyphenyl)methyl]indazol-3-yl]-1H-benzimidazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 135685733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).