About 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 123937433) has the molecular formula C32H41N7O2
and a molecular weight of 555.73 g/mol. Its IUPAC name is 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide |
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| PubChem CID | 123937433 |
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| Molecular Formula | C32H41N7O2 |
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| Molecular Weight | 555.73 g/mol |
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| Exact Mass | 555.33 |
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| IUPAC Name | 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide |
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| SMILES | CN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCCC(O)(c4ccccc4)CC3)cc2)CC1 |
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| InChI | InChI=1S/C32H41N7O2/c1-37-21-15-27(16-22-37)38(2)30(40)24-11-13-26(14-12-24)35-31(33)36-29-28(10-6-19-34-29)39-20-7-17-32(41,18-23-39)25-8-4-3-5-9-25/h3-6,8-14,19,27,41H,7,15-18,20-23H2,1-2H3,(H3,33,34,35,36) |
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| InChIKey | DUJUJOMJJGEXLX-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 110.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.73 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 123937433) is 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCCC(O)(c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DUJUJOMJJGEXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-37-21-15-27(16-22-37)38(2)30(40)24-11-13-26(14-12-24)35-31(33)36-29-28(10-6-19-34-29)39-20-7-17-32(41,18-23-39)25-8-4-3-5-9-25/h3-6,8-14,19,27,41H,7,15-18,20-23H2,1-2H3,(H3,33,34,35,36).
What are the key properties of 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 555.73 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 123937433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).