About N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 163277981) has the molecular formula C25H30ClN7O3
and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide.
Molecular Properties
| Compound Name | N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide |
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| PubChem CID | 163277981 |
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| Molecular Formula | C25H30ClN7O3 |
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| Molecular Weight | 512.01 g/mol |
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| Exact Mass | 511.21 |
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| IUPAC Name | N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide |
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| SMILES | Cn1ncc(C2CC2C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)n1 |
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| InChI | InChI=1S/C25H30ClN7O3/c1-25(14-36-13-22(25)34)33-5-3-32(4-6-33)21-8-15-9-23(27-11-16(15)7-19(21)26)29-24(35)18-10-17(18)20-12-28-31(2)30-20/h7-9,11-12,17-18,22,34H,3-6,10,13-14H2,1-2H3,(H,27,29,35) |
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| InChIKey | AIKKMMVZORNGHJ-UHFFFAOYSA-N |
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| XLogP | 2.03 |
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| TPSA | 108.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.01 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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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-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide (CID 163277981) is N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-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-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide is Cn1ncc(C2CC2C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5O)CC4)c(Cl)cc3cn2)n1.
What is the InChIKey of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is AIKKMMVZORNGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3/c1-25(14-36-13-22(25)34)33-5-3-32(4-6-33)21-8-15-9-23(27-11-16(15)7-19(21)26)29-24(35)18-10-17(18)20-12-28-31(2)30-20/h7-9,11-12,17-18,22,34H,3-6,10,13-14H2,1-2H3,(H,27,29,35).
What are the key properties of N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide?
N-[7-chloro-6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-2-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-methyltriazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).