About N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate
N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate (PubChem CID 145307117) has the molecular formula C31H36N2O5
and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate.
Molecular Properties
| Compound Name | N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate |
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| PubChem CID | 145307117 |
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| Molecular Formula | C31H36N2O5 |
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| Molecular Weight | 516.64 g/mol |
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| Exact Mass | 516.26 |
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| IUPAC Name | N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate |
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| SMILES | C/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(OC)nc3)cc2)c1.COC=O |
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| InChI | InChI=1S/C29H32N2O3.C2H4O2/c1-3-8-21-9-7-12-26(19-21)31(28(32)23-10-5-4-6-11-23)29(33)24-15-13-22(14-16-24)25-17-18-27(34-2)30-20-25;1-4-2-3/h3,7-9,12-20,23,29,33H,4-6,10-11H2,1-2H3;2H,1H3/b8-3+; |
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| InChIKey | UOIVIYHVYPBHDG-DCDCITSCSA-N |
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| XLogP | 6.18 |
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| TPSA | 88.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.64 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
The IUPAC name of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate (CID 145307117) is N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate.
What is the SMILES notation for N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
The canonical SMILES for N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate is C/C=C/c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(OC)nc3)cc2)c1.COC=O.
What is the InChIKey of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
The InChIKey is UOIVIYHVYPBHDG-DCDCITSCSA-N. The full InChI is InChI=1S/C29H32N2O3.C2H4O2/c1-3-8-21-9-7-12-26(19-21)31(28(32)23-10-5-4-6-11-23)29(33)24-15-13-22(14-16-24)25-17-18-27(34-2)30-20-25;1-4-2-3/h3,7-9,12-20,23,29,33H,4-6,10-11H2,1-2H3;2H,1H3/b8-3+;.
What are the key properties of N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate?
N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate has a molecular weight of 516.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide;methyl formate is sourced from PubChem (CID 145307117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).