About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide (PubChem CID 134178292) has the molecular formula C28H24ClN7O2
and a molecular weight of 526.00 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide |
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| PubChem CID | 134178292 |
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| Molecular Formula | C28H24ClN7O2 |
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| Molecular Weight | 526.00 g/mol |
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| Exact Mass | 525.17 |
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| IUPAC Name | N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide |
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| SMILES | CC(C)(O)c1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C#N)n2)cc2cc(Cl)cnc12 |
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| InChI | InChI=1S/C28H24ClN7O2/c1-28(2,38)23-9-17(8-19-10-20(29)13-33-25(19)23)14-36-15-22(24(11-30)35-36)27(37)34-12-16-3-4-21-18(7-16)5-6-32-26(21)31/h3-10,13,15,38H,12,14H2,1-2H3,(H2,31,32)(H,34,37) |
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| InChIKey | JFMWDYUDNMXWSX-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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| TPSA | 142.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.00 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide (CID 134178292) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide is CC(C)(O)c1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C#N)n2)cc2cc(Cl)cnc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
The InChIKey is JFMWDYUDNMXWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O2/c1-28(2,38)23-9-17(8-19-10-20(29)13-33-25(19)23)14-36-15-22(24(11-30)35-36)27(37)34-12-16-3-4-21-18(7-16)5-6-32-26(21)31/h3-10,13,15,38H,12,14H2,1-2H3,(H2,31,32)(H,34,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[3-chloro-8-(2-hydroxypropan-2-yl)quinolin-6-yl]methyl]-3-cyanopyrazole-4-carboxamide is sourced from PubChem (CID 134178292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).