About 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 118710212) has the molecular formula C31H34Cl2N4O3
and a molecular weight of 581.54 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.
Molecular Properties
| Compound Name | 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide |
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| PubChem CID | 118710212 |
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| Molecular Formula | C31H34Cl2N4O3 |
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| Molecular Weight | 581.54 g/mol |
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| Exact Mass | 580.20 |
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| IUPAC Name | 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide |
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| SMILES | O=C(CN(CC(=O)N1CCc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1 |
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| InChI | InChI=1S/C31H34Cl2N4O3/c32-25-7-10-27(11-8-25)40-29-12-9-26(33)19-28(29)37(21-30(38)34-14-18-35-15-3-4-16-35)22-31(39)36-17-13-23-5-1-2-6-24(23)20-36/h1-2,5-12,19H,3-4,13-18,20-22H2,(H,34,38) |
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| InChIKey | CPRLQCFXIZYENZ-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 65.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.54 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 118710212) is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CN(CC(=O)N1CCc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)NCCN1CCCC1.
What is the InChIKey of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is CPRLQCFXIZYENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c32-25-7-10-27(11-8-25)40-29-12-9-26(33)19-28(29)37(21-30(38)34-14-18-35-15-3-4-16-35)22-31(39)36-17-13-23-5-1-2-6-24(23)20-36/h1-2,5-12,19H,3-4,13-18,20-22H2,(H,34,38).
What are the key properties of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 581.54 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 118710212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).