About 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one (PubChem CID 118247620) has the molecular formula C39H45ClN6O5
and a molecular weight of 713.28 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one |
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| PubChem CID | 118247620 |
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| Molecular Formula | C39H45ClN6O5 |
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| Molecular Weight | 713.28 g/mol |
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| Exact Mass | 712.31 |
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| IUPAC Name | 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one |
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| SMILES | C=CCN1CCN(CC(=O)c2ccc(OC(C)C)c(-n3c(CN4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc4ccccc4c3=O)c2)CC1 |
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| InChI | InChI=1S/C39H45ClN6O5/c1-4-15-42-16-18-43(19-17-42)25-35(47)29-9-14-36(51-28(2)3)34(24-29)46-37(41-33-8-6-5-7-32(33)39(46)49)26-44-20-22-45(23-21-44)38(48)27-50-31-12-10-30(40)11-13-31/h4-14,24,28H,1,15-23,25-27H2,2-3H3 |
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| InChIKey | JNIITVQKJKBOEB-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 100.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 713.28 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one (CID 118247620) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one is C=CCN1CCN(CC(=O)c2ccc(OC(C)C)c(-n3c(CN4CCN(C(=O)COc5ccc(Cl)cc5)CC4)nc4ccccc4c3=O)c2)CC1.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one?
The InChIKey is JNIITVQKJKBOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN6O5/c1-4-15-42-16-18-43(19-17-42)25-35(47)29-9-14-36(51-28(2)3)34(24-29)46-37(41-33-8-6-5-7-32(33)39(46)49)26-44-20-22-45(23-21-44)38(48)27-50-31-12-10-30(40)11-13-31/h4-14,24,28H,1,15-23,25-27H2,2-3H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one has a molecular weight of 713.28 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]phenyl]quinazolin-4-one is sourced from PubChem (CID 118247620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).