About N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 163278017) has the molecular formula C26H29ClN4O3S
and a molecular weight of 513.06 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide |
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| PubChem CID | 163278017 |
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| Molecular Formula | C26H29ClN4O3S |
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| Molecular Weight | 513.06 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide |
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| SMILES | CC1(N2CCN(c3cc4cc(NC(=O)C5CC5c5cccs5)ncc4cc3Cl)CC2)COCC1O |
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| InChI | InChI=1S/C26H29ClN4O3S/c1-26(15-34-14-23(26)32)31-6-4-30(5-7-31)21-10-16-11-24(28-13-17(16)9-20(21)27)29-25(33)19-12-18(19)22-3-2-8-35-22/h2-3,8-11,13,18-19,23,32H,4-7,12,14-15H2,1H3,(H,28,29,33) |
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| InChIKey | BSHUMBAMHULABR-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 77.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.06 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 163278017) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide is CC1(N2CCN(c3cc4cc(NC(=O)C5CC5c5cccs5)ncc4cc3Cl)CC2)COCC1O.
What is the InChIKey of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is BSHUMBAMHULABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-26(15-34-14-23(26)32)31-6-4-30(5-7-31)21-10-16-11-24(28-13-17(16)9-20(21)27)29-25(33)19-12-18(19)22-3-2-8-35-22/h2-3,8-11,13,18-19,23,32H,4-7,12,14-15H2,1H3,(H,28,29,33).
What are the key properties of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide?
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 513.06 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163278017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).