About pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781196) has the molecular formula C28H34N6O4
and a molecular weight of 518.62 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate |
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| PubChem CID | 156781196 |
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| Molecular Formula | C28H34N6O4 |
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| Molecular Weight | 518.62 g/mol |
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| Exact Mass | 518.26 |
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| IUPAC Name | pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate |
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| SMILES | COCCN1CCN(c2ccc(N)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1 |
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| InChI | InChI=1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35) |
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| InChIKey | YNEHDLYTCXJMDF-UHFFFAOYSA-N |
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| XLogP | 3.11 |
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| TPSA | 122.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 518.62 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781196) is pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is COCCN1CCN(c2ccc(N)cc2C(=O)Nc2ccc(CNC(=O)OCc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is YNEHDLYTCXJMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 518.62 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).