About N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide
N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide (PubChem CID 44528885) has the molecular formula C31H35ClN4O3
and a molecular weight of 547.10 g/mol. Its IUPAC name is N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide.
Molecular Properties
| Compound Name | N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide |
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| PubChem CID | 44528885 |
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| Molecular Formula | C31H35ClN4O3 |
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| Molecular Weight | 547.10 g/mol |
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| Exact Mass | 546.24 |
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| IUPAC Name | N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide |
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| SMILES | NC(=O)COc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2 |
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| InChI | InChI=1S/C31H35ClN4O3/c32-26-10-8-23(9-11-26)22-4-6-24(7-5-22)31(38)34-27-12-15-35(16-13-27)18-19-36-17-14-28-25(20-36)2-1-3-29(28)39-21-30(33)37/h1-11,27H,12-21H2,(H2,33,37)(H,34,38) |
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| InChIKey | CEGYYNUQUVKZSO-UHFFFAOYSA-N |
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| XLogP | 4.12 |
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| TPSA | 87.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.10 |
| LogP ≤ 5 | 4.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide?
The IUPAC name of N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide (CID 44528885) is N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide.
What is the SMILES notation for N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide?
The canonical SMILES for N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide is NC(=O)COc1cccc2c1CCN(CCN1CCC(NC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC1)C2.
What is the InChIKey of N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide?
The InChIKey is CEGYYNUQUVKZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O3/c32-26-10-8-23(9-11-26)22-4-6-24(7-5-22)31(38)34-27-12-15-35(16-13-27)18-19-36-17-14-28-25(20-36)2-1-3-29(28)39-21-30(33)37/h1-11,27H,12-21H2,(H2,33,37)(H,34,38).
What are the key properties of N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide?
N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide has a molecular weight of 547.10 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(2-amino-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]-4-(4-chlorophenyl)benzamide is sourced from PubChem (CID 44528885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).