About [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 57329863) has the molecular formula C23H22ClN7O2
and a molecular weight of 463.93 g/mol. Its IUPAC name is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
Molecular Properties
| Compound Name | [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone |
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| PubChem CID | 57329863 |
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| Molecular Formula | C23H22ClN7O2 |
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| Molecular Weight | 463.93 g/mol |
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| Exact Mass | 463.15 |
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| IUPAC Name | [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone |
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| SMILES | C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2C3CCC2COC3)n1 |
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| InChI | InChI=1S/C23H22ClN7O2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-14-5-6-15(31)9-33-8-14/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29)/t12-,14?,15?/m0/s1 |
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| InChIKey | VATKFTVLKOINMB-GRTSSRMGSA-N |
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| XLogP | 3.73 |
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| TPSA | 108.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 463.93 |
| LogP ≤ 5 | 3.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 57329863) is [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(C(=O)N2C3CCC2COC3)n1.
What is the InChIKey of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is VATKFTVLKOINMB-GRTSSRMGSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)17-7-13-3-2-4-16(24)18(13)19(30-17)23(32)31-14-5-6-15(31)9-33-8-14/h2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H2,25,26,27,28,29)/t12-,14?,15?/m0/s1.
What are the key properties of [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 463.93 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 57329863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).