About (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol
(R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol (PubChem CID 138724558) has the molecular formula C26H29ClN4O
and a molecular weight of 449.00 g/mol. Its IUPAC name is (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol.
Molecular Properties
| Compound Name | (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol |
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| PubChem CID | 138724558 |
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| Molecular Formula | C26H29ClN4O |
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| Molecular Weight | 449.00 g/mol |
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| Exact Mass | 448.20 |
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| IUPAC Name | (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol |
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| SMILES | CN(CCCN1CCCC1)[C@H](O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1 |
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| InChI | InChI=1S/C26H29ClN4O/c1-30(13-4-16-31-14-2-3-15-31)26(32)20-8-5-19(6-9-20)7-12-23-24-17-22(27)11-10-21(24)18-29-25(23)28/h5-6,8-11,17-18,26,32H,2-4,13-16H2,1H3,(H2,28,29)/t26-/m1/s1 |
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| InChIKey | BWMDRTVIVKNWLQ-AREMUKBSSA-N |
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| XLogP | 4.28 |
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| TPSA | 65.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 449.00 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol?
The IUPAC name of (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol (CID 138724558) is (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol.
What is the SMILES notation for (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol?
The canonical SMILES for (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol is CN(CCCN1CCCC1)[C@H](O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol?
The InChIKey is BWMDRTVIVKNWLQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29ClN4O/c1-30(13-4-16-31-14-2-3-15-31)26(32)20-8-5-19(6-9-20)7-12-23-24-17-22(27)11-10-21(24)18-29-25(23)28/h5-6,8-11,17-18,26,32H,2-4,13-16H2,1H3,(H2,28,29)/t26-/m1/s1.
What are the key properties of (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol?
(R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol has a molecular weight of 449.00 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[methyl(3-pyrrolidin-1-ylpropyl)amino]methanol is sourced from PubChem (CID 138724558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).