About 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone
2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 162226720) has the molecular formula C32H42N6O4
and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone.
Molecular Properties
| Compound Name | 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone |
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| PubChem CID | 162226720 |
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| Molecular Formula | C32H42N6O4 |
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| Molecular Weight | 574.73 g/mol |
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| Exact Mass | 574.33 |
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| IUPAC Name | 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone |
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| SMILES | COc1c(C2CCN(CC(=O)N3CCOCC3)CC2C)nn(C(=O)c2ccccc2)c1N(C)Cc1ccc(CN)cc1 |
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| InChI | InChI=1S/C32H42N6O4/c1-23-20-36(22-28(39)37-15-17-42-18-16-37)14-13-27(23)29-30(41-3)31(35(2)21-25-11-9-24(19-33)10-12-25)38(34-29)32(40)26-7-5-4-6-8-26/h4-12,23,27H,13-22,33H2,1-3H3 |
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| InChIKey | ZUWCSAHWPPEKQZ-UHFFFAOYSA-N |
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| XLogP | 2.96 |
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| TPSA | 106.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.73 |
| LogP ≤ 5 | 2.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone (CID 162226720) is 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone is COc1c(C2CCN(CC(=O)N3CCOCC3)CC2C)nn(C(=O)c2ccccc2)c1N(C)Cc1ccc(CN)cc1.
What is the InChIKey of 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is ZUWCSAHWPPEKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O4/c1-23-20-36(22-28(39)37-15-17-42-18-16-37)14-13-27(23)29-30(41-3)31(35(2)21-25-11-9-24(19-33)10-12-25)38(34-29)32(40)26-7-5-4-6-8-26/h4-12,23,27H,13-22,33H2,1-3H3.
What are the key properties of 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 574.73 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-benzoyl-4-methoxypyrazol-3-yl]-3-methylpiperidin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 162226720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).