About 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (PubChem CID 135148898) has the molecular formula C34H31ClN4O3
and a molecular weight of 579.10 g/mol. Its IUPAC name is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.
Molecular Properties
| Compound Name | 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one |
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| PubChem CID | 135148898 |
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| Molecular Formula | C34H31ClN4O3 |
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| Molecular Weight | 579.10 g/mol |
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| Exact Mass | 578.21 |
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| IUPAC Name | 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C34H31ClN4O3/c1-4-32(41)37-13-15-38(16-14-37)33-28-19-29(35)27(26-18-23(40)17-22-9-5-6-11-25(22)26)20-31(28)39(34(42)36-33)30-12-8-7-10-24(30)21(2)3/h4-12,17-21,40H,1,13-16H2,2-3H3 |
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| InChIKey | RFUAPPUJRCCDNG-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.10 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one (CID 135148898) is 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
The InChIKey is RFUAPPUJRCCDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O3/c1-4-32(41)37-13-15-38(16-14-37)33-28-19-29(35)27(26-18-23(40)17-22-9-5-6-11-25(22)26)20-31(28)39(34(42)36-33)30-12-8-7-10-24(30)21(2)3/h4-12,17-21,40H,1,13-16H2,2-3H3.
What are the key properties of 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one?
6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one has a molecular weight of 579.10 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3-hydroxynaphthalen-1-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one is sourced from PubChem (CID 135148898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).