About 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 58789089) has the molecular formula C32H36N4O5S
and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
Molecular Properties
| Compound Name | 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide |
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| PubChem CID | 58789089 |
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| Molecular Formula | C32H36N4O5S |
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| Molecular Weight | 588.73 g/mol |
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| Exact Mass | 588.24 |
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| IUPAC Name | 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide |
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| SMILES | CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C |
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| InChI | InChI=1S/C32H36N4O5S/c1-4-40-28-18-22(9-14-27(28)41-20(2)3)30(36-24-10-13-26-21(17-24)15-16-34-31(26)33)32(37)35-19-23-7-5-6-8-29(23)42(38,39)25-11-12-25/h5-10,13-18,20,25,30,36H,4,11-12,19H2,1-3H3,(H2,33,34)(H,35,37) |
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| InChIKey | BHTMZVVHJAAYBC-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 132.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.73 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 58789089) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is BHTMZVVHJAAYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-4-40-28-18-22(9-14-27(28)41-20(2)3)30(36-24-10-13-26-21(17-24)15-16-34-31(26)33)32(37)35-19-23-7-5-6-8-29(23)42(38,39)25-11-12-25/h5-10,13-18,20,25,30,36H,4,11-12,19H2,1-3H3,(H2,33,34)(H,35,37).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 588.73 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(2-cyclopropylsulfonylphenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 58789089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).