About 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide
1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide (PubChem CID 52942150) has the molecular formula C29H28FN5O4S
and a molecular weight of 561.64 g/mol. Its IUPAC name is 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide.
Molecular Properties
| Compound Name | 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide |
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| PubChem CID | 52942150 |
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| Molecular Formula | C29H28FN5O4S |
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| Molecular Weight | 561.64 g/mol |
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| Exact Mass | 561.18 |
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| IUPAC Name | 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide |
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| SMILES | CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc3ccnc(N)c3c2)c2ccccc2)CC1 |
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| InChI | InChI=1S/C29H28FN5O4S/c1-40(38,39)25-18-22(30)9-10-24(25)34-13-15-35(16-14-34)29(37)26(20-5-3-2-4-6-20)33-28(36)21-8-7-19-11-12-32-27(31)23(19)17-21/h2-12,17-18,26H,13-16H2,1H3,(H2,31,32)(H,33,36)/t26-/m1/s1 |
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| InChIKey | GWAHRZFMBSFPNC-AREMUKBSSA-N |
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| XLogP | 3.18 |
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| TPSA | 125.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.64 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide?
The IUPAC name of 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide (CID 52942150) is 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide.
What is the SMILES notation for 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide?
The canonical SMILES for 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide is CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc3ccnc(N)c3c2)c2ccccc2)CC1.
What is the InChIKey of 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide?
The InChIKey is GWAHRZFMBSFPNC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H28FN5O4S/c1-40(38,39)25-18-22(30)9-10-24(25)34-13-15-35(16-14-34)29(37)26(20-5-3-2-4-6-20)33-28(36)21-8-7-19-11-12-32-27(31)23(19)17-21/h2-12,17-18,26H,13-16H2,1H3,(H2,31,32)(H,33,36)/t26-/m1/s1.
What are the key properties of 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide?
1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 52942150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).