About N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide
N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide (PubChem CID 87174793) has the molecular formula C31H42N6O5
and a molecular weight of 578.71 g/mol. Its IUPAC name is N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide.
Molecular Properties
| Compound Name | N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide |
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| PubChem CID | 87174793 |
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| Molecular Formula | C31H42N6O5 |
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| Molecular Weight | 578.71 g/mol |
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| Exact Mass | 578.32 |
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| IUPAC Name | N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide |
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| SMILES | COc1cc2c(N3CCN(N(C=O)c4ccc(OC(C)C)cc4)CC3)ncnc2cc1OC(C(C)O)C1CCCNC1 |
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| InChI | InChI=1S/C31H42N6O5/c1-21(2)41-25-9-7-24(8-10-25)37(20-38)36-14-12-35(13-15-36)31-26-16-28(40-4)29(17-27(26)33-19-34-31)42-30(22(3)39)23-6-5-11-32-18-23/h7-10,16-17,19-23,30,32,39H,5-6,11-15,18H2,1-4H3 |
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| InChIKey | MJURZGAHZUOABD-UHFFFAOYSA-N |
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| XLogP | 3.25 |
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| TPSA | 112.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 578.71 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide?
The IUPAC name of N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide (CID 87174793) is N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide.
What is the SMILES notation for N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide?
The canonical SMILES for N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide is COc1cc2c(N3CCN(N(C=O)c4ccc(OC(C)C)cc4)CC3)ncnc2cc1OC(C(C)O)C1CCCNC1.
What is the InChIKey of N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide?
The InChIKey is MJURZGAHZUOABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-21(2)41-25-9-7-24(8-10-25)37(20-38)36-14-12-35(13-15-36)31-26-16-28(40-4)29(17-27(26)33-19-34-31)42-30(22(3)39)23-6-5-11-32-18-23/h7-10,16-17,19-23,30,32,39H,5-6,11-15,18H2,1-4H3.
What are the key properties of N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide?
N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide has a molecular weight of 578.71 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(2-hydroxy-1-piperidin-3-ylpropoxy)-6-methoxyquinazolin-4-yl]piperazin-1-yl]-N-(4-propan-2-yloxyphenyl)formamide is sourced from PubChem (CID 87174793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).