About methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate
methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (PubChem CID 53239204) has the molecular formula C32H42N6O5
and a molecular weight of 590.73 g/mol. Its IUPAC name is methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.
Molecular Properties
| Compound Name | methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate |
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| PubChem CID | 53239204 |
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| Molecular Formula | C32H42N6O5 |
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| Molecular Weight | 590.73 g/mol |
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| Exact Mass | 590.32 |
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| IUPAC Name | methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate |
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| SMILES | CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccccc1OCC(=O)OC |
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| InChI | InChI=1S/C32H42N6O5/c1-5-36(6-2)21-28(39)37(20-23-12-7-10-15-26(23)43-22-29(40)42-4)17-11-18-38-27(16-19-41-3)35-30-31(38)24-13-8-9-14-25(24)34-32(30)33/h7-10,12-15H,5-6,11,16-22H2,1-4H3,(H2,33,34) |
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| InChIKey | CAPMIHAQWGVSRD-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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| TPSA | 125.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 590.73 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate (CID 53239204) is methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1ccccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
The InChIKey is CAPMIHAQWGVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O5/c1-5-36(6-2)21-28(39)37(20-23-12-7-10-15-26(23)43-22-29(40)42-4)17-11-18-38-27(16-19-41-3)35-30-31(38)24-13-8-9-14-25(24)34-32(30)33/h7-10,12-15H,5-6,11,16-22H2,1-4H3,(H2,33,34).
What are the key properties of methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate?
methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate has a molecular weight of 590.73 g/mol, XLogP of 3.67, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-(diethylamino)acetyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 53239204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).