About N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 15947923) has the molecular formula C32H37N5O4
and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
Molecular Properties
| Compound Name | N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide |
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| PubChem CID | 15947923 |
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| Molecular Formula | C32H37N5O4 |
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| Molecular Weight | 555.68 g/mol |
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| Exact Mass | 555.28 |
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| IUPAC Name | N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide |
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| SMILES | CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N(C)C(C)=O)c2)ccc1OC(C)C |
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| InChI | InChI=1S/C32H37N5O4/c1-6-40-29-18-24(10-13-28(29)41-20(2)3)30(36-25-11-12-27-23(17-25)14-15-34-31(27)33)32(39)35-19-22-8-7-9-26(16-22)37(5)21(4)38/h7-18,20,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,39) |
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| InChIKey | LCUIJLFLRNXHCD-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 118.81 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.68 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 15947923) is N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N(C)C(C)=O)c2)ccc1OC(C)C.
What is the InChIKey of N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is LCUIJLFLRNXHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-6-40-29-18-24(10-13-28(29)41-20(2)3)30(36-25-11-12-27-23(17-25)14-15-34-31(27)33)32(39)35-19-22-8-7-9-26(16-22)37(5)21(4)38/h7-18,20,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,39).
What are the key properties of N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 555.68 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[acetyl(methyl)amino]phenyl]methyl]-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 15947923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).