About N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121366358) has the molecular formula C29H31N7O2
and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide |
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| PubChem CID | 121366358 |
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| Molecular Formula | C29H31N7O2 |
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| Molecular Weight | 509.61 g/mol |
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| Exact Mass | 509.25 |
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| IUPAC Name | N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide |
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| SMILES | COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1C |
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| InChI | InChI=1S/C29H31N7O2/c1-19-12-33-35(14-19)15-21-4-6-22(7-5-21)16-36-17-26(27(34-36)18-38-3)29(37)32-13-23-8-9-25-24(20(23)2)10-11-31-28(25)30/h4-12,14,17H,13,15-16,18H2,1-3H3,(H2,30,31)(H,32,37) |
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| InChIKey | VFHZLTGLXORTQE-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 112.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 509.61 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121366358) is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3cc(C)cn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1C.
What is the InChIKey of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is VFHZLTGLXORTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-19-12-33-35(14-19)15-21-4-6-22(7-5-21)16-36-17-26(27(34-36)18-38-3)29(37)32-13-23-8-9-25-24(20(23)2)10-11-31-28(25)30/h4-12,14,17H,13,15-16,18H2,1-3H3,(H2,30,31)(H,32,37).
What are the key properties of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121366358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).